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1.
  • Sahin, Cagla, et al. (författare)
  • Structural Basis for Dityrosine-Mediated Inhibition of α-Synuclein Fibrillization
  • 2022
  • Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 144:27, s. 11949-11954
  • Tidskriftsartikel (refereegranskat)abstract
    • α-Synuclein (α-Syn) is an intrinsically disordered protein which self-assembles into highly organized β-sheet structures that accumulate in plaques in brains of Parkinson’s disease patients. Oxidative stress influences α-Syn structure and self-assembly; however, the basis for this remains unclear. Here we characterize the chemical and physical effects of mild oxidation on monomeric α-Syn and its aggregation. Using a combination of biophysical methods, small-angle X-ray scattering, and native ion mobility mass spectrometry, we find that oxidation leads to formation of intramolecular dityrosine cross-linkages and a compaction of the α-Syn monomer by a factor of √2. Oxidation-induced compaction is shown to inhibit ordered self-assembly and amyloid formation by steric hindrance, suggesting an important role of mild oxidation in preventing amyloid formation.
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2.
  • Abramsson, Mia L, et al. (författare)
  • Charge engineering reveals the roles of ionizable side chains in electrospray ionization mass spectrometry
  • Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
    • The role of ionizable side chains in the electrospray ionization mass spectrometry of intact proteins remains hotly debated but has not been conclusively addressed because multiple chargeable sites are present in virtually all proteins. Using engineered soluble proteins, we show that ionizable side chains are completely dispensable for charging under native conditions, but if present, they are preferential protonation sites. The absence of ionizable side chains results in identical charge state distributions under native-like and denaturing conditions, whilst co-existing conformers can be distinguished using ion mobility separation. An excess of ionizable side chains, on the other hand, effectively modulates protein ion stability. We conclude that the sum of charges is governed solely by Coulombic terms, while their locations affect the stability of the protein in the gas phase.
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3.
  • Abramsson, Mia L., et al. (författare)
  • Charge Engineering Reveals the Roles of Ionizable Side Chains in Electrospray Ionization Mass Spectrometry
  • 2021
  • Ingår i: JACS Au. - : American Chemical Society (ACS). - 2691-3704. ; 1:12, s. 2385-2393
  • Tidskriftsartikel (refereegranskat)abstract
    • In solution, the charge of a protein is intricately linked to its stability, but electrospray ionization distorts this connection, potentially limiting the ability of native mass spectrometry to inform about protein structure and dynamics. How the behavior of intact proteins in the gas phase depends on the presence and distribution of ionizable surface residues has been difficult to answer because multiple chargeable sites are present in virtually all proteins. Turning to protein engineering, we show that ionizable side chains are completely dispensable for charging under native conditions, but if present, they are preferential protonation sites. The absence of ionizable side chains results in identical charge state distributions under native-like and denaturing conditions, while coexisting conformers can be distinguished using ion mobility separation. An excess of ionizable side chains, on the other hand, effectively modulates protein ion stability. In fact, moving a single ionizable group can dramatically alter the gas-phase conformation of a protein ion. We conclude that although the sum of the charges is governed solely by Coulombic terms, their locations affect the stability of the protein in the gas phase.
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4.
  • Abu Hamdeh, Sami, et al. (författare)
  • Rapid amyloid-β oligomer and protofibril accumulation in traumatic brain injury
  • 2018
  • Ingår i: Brain Pathology. - : Wiley. - 1015-6305 .- 1750-3639. ; 28:4, s. 451-462
  • Tidskriftsartikel (refereegranskat)abstract
    • Deposition of amyloid-β (Aβ) is central to Alzheimer's disease (AD) pathogenesis and associated with progressive neurodegeneration in traumatic brain injury (TBI). We analyzed predisposing factors for Aβ deposition including monomeric Aβ40, Aβ42 and Aβ oligomers/protofibrils, Aβ species with pronounced neurotoxic properties, following human TBI. Highly selective ELISAs were used to analyze N-terminally intact and truncated Aβ40 and Aβ42, as well as Aβ oligomers/protofibrils, in human brain tissue, surgically resected from severe TBI patients (n = 12; mean age 49.5 ± 19 years) due to life-threatening brain swelling/hemorrhage within one week post-injury. The TBI tissues were compared to post-mortem AD brains (n = 5), to post-mortem tissue of neurologically intact (NI) subjects (n = 4) and to cortical biopsies obtained at surgery for idiopathic normal pressure hydrocephalus patients (iNPH; n = 4). The levels of Aβ40 and Aβ42 were not elevated by TBI. The levels of Aβ oligomers/protofibrils in TBI were similar to those in the significantly older AD patients and increased compared to NI and iNPH controls (P < 0.05). Moreover, TBI patients carrying the AD risk genotype Apolipoprotein E epsilon3/4 (APOE ε3/4; n = 4) had increased levels of Aβ oligomers/protofibrils (P < 0.05) and of both N-terminally intact and truncated Aβ42 (P < 0.05) compared to APOE ε3/4-negative TBI patients (n = 8). Neuropathological analysis showed insoluble Aβ aggregates (commonly referred to as Aβ plaques) in three TBI patients, all of whom were APOE ε3/4 carriers. We conclude that soluble intermediary Aβ aggregates form rapidly after TBI, especially among APOE ε3/4 carriers. Further research is needed to determine whether these aggregates aggravate the clinical short- and long-term outcome in TBI.
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5.
  • Alcayde, B., et al. (författare)
  • Fatigue behaviour of glass-fibre-reinforced polymers : Numerical and experimental characterisation
  • 2024
  • Ingår i: Composite structures. - : Elsevier Ltd. - 0263-8223 .- 1879-1085. ; 337
  • Tidskriftsartikel (refereegranskat)abstract
    • This work presents a novel numerical methodology to model the degradation and failure of composite materials like GFRP submitted to monotonic and high cycle fatigue loads. This is done by using the Serial–Parallel Rule of Mixtures homogenisation technique together with a proper mechanical characterisation of the constituent materials of the composite. This paper also proposes an efficient way of estimating the fatigue properties of each of the material constituents (fibre or matrix) to comply with the experimental results obtained at composite level; this enables to estimate the fatigue strength of any stacking/orientation of fibres with only one mechanical characterisation of the material properties. A comparison of the results obtained analytically and experimentally for GFRP is presented. The results show the applicability and accuracy of the proposed methodology in this field.
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6.
  • Allison, Timothy M., et al. (författare)
  • Complementing machine learning‐based structure predictions with native mass spectrometry
  • 2022
  • Ingår i: Protein Science. - : John Wiley & Sons. - 0961-8368 .- 1469-896X. ; 31:6
  • Tidskriftsartikel (refereegranskat)abstract
    • The advent of machine learning-based structure prediction algorithms such as AlphaFold2 (AF2) and RoseTTa Fold have moved the generation of accurate structural models for the entire cellular protein machinery into the reach of the scientific community. However, structure predictions of protein complexes are based on user-provided input and may require experimental validation. Mass spectrometry (MS) is a versatile, time-effective tool that provides information on post-translational modifications, ligand interactions, conformational changes, and higher-order oligomerization. Using three protein systems, we show that native MS experiments can uncover structural features of ligand interactions, homology models, and point mutations that are undetectable by AF2 alone. We conclude that machine learning can be complemented with MS to yield more accurate structural models on a small and large scale.
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7.
  • Allison, Timothy M., et al. (författare)
  • Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology
  • 2020
  • Ingår i: Analytical Chemistry. - : American Chemical Society (ACS). - 0003-2700 .- 1520-6882. ; 92:16, s. 10872-10880
  • Tidskriftsartikel (refereegranskat)abstract
    • Native mass spectrometry (MS) allows the interrogation of structural aspects of macromolecules in the gas phase, under the premise of having initially maintained their solution-phase noncovalent interactions intact. In the more than 25 years since the first reports, the utility of native MS has become well established in the structural biology community. The experimental and technological advances during this time have been rapid, resulting in dramatic increases in sensitivity, mass range, resolution, and complexity of possible experiments. As experimental methods have improved, there have been accompanying developments in computational approaches for analyzing and exploiting the profusion of MS data in a structural and biophysical context. In this perspective, we consider the computational strategies currently being employed by the community, aspects of best practice, and the challenges that remain to be addressed. Our perspective is based on discussions within the European Cooperation in Science and Technology Action on Native Mass Spectrometry and Related Methods for Structural Biology (EU COST Action BM1403), which involved participants from across Europe and North America. It is intended not as an in-depth review but instead to provide an accessible introduction to and overview of the topic—to inform newcomers to the field and stimulate discussions in the community about addressing existing challenges. Our complementary perspective (http://dx.doi.org/10.1021/acs.analchem.9b05792) focuses on software tools available to help researchers tackle some of the challenges enumerated here.
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8.
  • Allison, Timothy M., et al. (författare)
  • Software Requirements for the Analysis and Interpretation of Native Ion Mobility Mass Spectrometry Data
  • 2020
  • Ingår i: Analytical Chemistry. - : American Chemical Society. - 0003-2700 .- 1520-6882. ; 92:16, s. 10881-10890
  • Tidskriftsartikel (refereegranskat)abstract
    • The past few years have seen a dramatic increase in applications of native mass and ion mobility spectrometry, especially for the study of proteins and protein complexes. This increase has been catalyzed by the availability of commercial instrumentation capable of carrying out such analyses. As in most fields, however, the software to process the data generated from new instrumentation lags behind. Recently, a number of research groups have started addressing this by developing software, but further improvements are still required in order to realize the full potential of the data sets generated. In this perspective, we describe practical aspects as well as challenges in processing native mass spectrometry (MS) and ion mobility-MS data sets and provide a brief overview of currently available tools. We then set out our vision of future developments that would bring the community together and lead to the development of a common platform to expedite future computational developments, provide standardized processing approaches, and serve as a location for the deposition of data for this emerging field. This perspective has been written by members of the European Cooperation in Science and Technology Action on Native MS and Related Methods for Structural Biology (EU COST Action BM1403) as an introduction to the software tools available in this area. It is intended to serve as an overview for newcomers and to stimulate discussions in the community on further developments in this field, rather than being an in-depth review. Our complementary perspective (http://dx.doi.org/10.1021/acs.analchem.9b05791) focuses on computational approaches used in this field.
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12.
  • Andreas, Lale, et al. (författare)
  • Hydrotermisk karbonisering : en praktisk avfallsbehandlingsmöjlighet?
  • 2017
  • Rapport (populärvet., debatt m.m.)abstract
    • Hydrotermisk karbonisering (HTC) är en behandling där ett fuktigt organiskt materialutsätts för en kombination av värme och tryck, t ex 200°C och 20 bar. Då löses näringsämnenupp, och strukturen hos det organiska materialet förändras, vilket leder tillatt det stabiliseras, finfördelas, och enklare kan separeras från oorganiska delar.HTC har tidigare mest används vid bränsleproduktion, men i den här studien stod metodenspotential för avgiftning och separation av avfall i fokus, och vilken roll HTCkan ha som avfallsbehandlingsmetod. Syftet med projektet var att bedöma potentialenav HTC som metod för att öka återvinningen av näringsämnen i en cirkulär ekonomimed samtidigt förbättrad avgiftning av avfall jämfört med biologisk behandling, ochminskade utsläpp av koldioxid genom annan användning av organiska avfall än sombränsle.För att uppnå målen genomfördes labbförsök med efterföljande kemiska analyser, ochresultaten låg till grund för en multivariat dataanalys och en livscykelanalys.Resultaten visar på en avgiftning genom en separation av halten av skadliga tungmetaller,och att värmevärdet ökar. Dock så bedöms det analyserade materialet inte kunnaanvändas till jordförbättringsmedel eller som anläggningsmaterial, vilket dock främstberor på att materialet redan var förorenat.HTC lämpar sig bäst för blöta avfall med en blandning av organiska och oorganiskadelar. En marknadsanalys visar på att 100 000-tals ton av dessa typer av avfall fallervarje år.Sammanfattningsvis så kan processen vara intressant som avfallshanteringsmetod,men mer forskning behövs gällande mekaniska egenskaper och mekanisk separation.
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14.
  • Asp, Leif, et al. (författare)
  • Multiscale modelling of non-crimp fabric composites
  • 2012
  • Ingår i: Proceedings of the ASME International Mechanical Engineering Congress and Exposition--2012. - New York : American Society of Mechanical Engineers. - 9780791845196 ; , s. 581-590
  • Konferensbidrag (refereegranskat)abstract
    • Damage initiation and evolution in NCF composites leading to final failure includes a multitude of mechanisms and phenomena on several length scales. From an engineering point-of-view a computational scheme where all mechanisms would be explicitly addressed is too complex and time consuming. Hence, methods for macroscopic performance prediction of NCF composites, with limited input regarding micro- And mesoscale details, are requested. In this paper, multi-scale modelling approaches for in-plane transverse strength of NCF composites are outlined and discussed. In addition a simplistic method to predict transverse tensile and compressive strength for textile composites featuring low or no fibre waviness is presented.
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15.
  • Bachinger, Angelika, et al. (författare)
  • Materials with variable stiffness
  • 2015
  • Ingår i: ICCM International Conferences on Composite Materials. - : International Committee on Composite Materials.
  • Konferensbidrag (refereegranskat)abstract
    • In this study different concepts to attain a material that can reduce its stiffness upon external stimulation were evaluated regarding their suitability for traffic safety applications. All concepts rely on resistive heating of a carbon fibre reinforcement upon application of electric current through the fibres. The stiffness reduction is achieved by a phase transformation due to heating of the material. The phase transformation takes place either in a thermoplastic interphase, in a thermoplastic matrix or in a thermoset matrix, depending on the concept. The different concepts were studied regarding their thermomechanical and processing properties and their ability to reduce their stiffness upon application of an electric current was tested. Moreover, the materials were evaluated regarding their potential for fast activation, which is crucial for applications in traffic safety. Stiffness-reduction was achieved upon application of an electric current, where the activation temperature was between 60 and 120°C and the extent of stiffness-reduction varied between 50 and 90%, depending on the material. The response time was found to depend to a large extent on the amount of material, which leads to the conclusion that smart design solutions are required for larger parts. It is concluded that the concepts vary in their thermal, mechanical and processing properties as well as in their extent of stiffness-reduction upon activation. The results presented in this work prove the feasibility of the studied materials for traffic safety applications and the concepts allow further optimization of the materials for specific applications
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16.
  • Bachinger, Angelika, et al. (författare)
  • Stiffness-modifiable composite for pedestrian protection
  • 2014
  • Ingår i: 16th European Conference on Composite Materials, ECCM 2014. - : European Conference on Composite Materials, ECCM. - 9780000000002
  • Konferensbidrag (refereegranskat)abstract
    • A novel functional material allowing stiffness-reduction upon external stimulation was developed. Implementation of such technology in the design of a car front has high potential to result in increased protection of vulnerable road users (VRUs). The composite material is obtained by coating carbon fibres with a thermoplastic polymer in a continuous process, followed by infusion with an epoxy resin. The process is scalable for industrial use. The coating process was optimized regarding coating efficiency, energy consumption, risks involved for operating personnel and environment, and tailored to gain the optimal coating thickness obtained from numerical calculations. A drastic decrease in transversal stiffness could be detected for the composite material by dynamic mechanical thermal analysis (DMTA), when the temperature was increased above the glass transition temperature of the thermoplastic interphase. The ability of the material to achieve such temperature and associated reduction in stiffness by the application of current was verified using a special 3-point bending setup developed for this task.
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17.
  • Barabash, Stas, et al. (författare)
  • Mars Orbiting Plasma Surveyor (MOPS)
  • 2006
  • Ingår i: Proceedings of the 6th IAA International Conference on Low-Cost Planetary Missions. ; , s. 227-232
  • Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
    • Mars Orbiting Plasma Surveyor (MOPS) is a microsatellite mission focused on studies of the near -Mars environment and the planet - solar wind interaction. The recent findings by the ESA Mars Express mission further highlighted the complexity of the processes taking place at the planet resulting from the solar wind interaction that strongly affect the planet's atmosphere. However, despite many previous Martian missions carrying different types of space plasma experiments, a comprehensive investigation including simultaneous measurements of particles, fields, and waves has never been performed. We consider a spinning spacecraft of a wet mass of 76.1 kg with a 9.7 kg payload, which can “hitchhike” on another platform until Mars orbit insertion, and then be released into a suitable orbit. The spacecraft design is based on the experience gained in very successful Swedish space plasma missions, Viking, Freja, Astrid-1, and Astrid-2. In the present mission design, the MOPS spacecraft is equipped with its own 1m high gain antenna for direct communication with the Earth. The payload includes a wave experiment with wire booms, magnetometer with a rigid boom, Langmuir probes, electron and ion energy spectrometers and an ion mass analyzer. An energetic neutral atom imager and an UV photometer may complete the core payload. One of the proposed scenarios is piggy - backing on the Russian Phobos - Grunt mission to be launched to Mars in 2011.
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18.
  • Berglund, Emelie, et al. (författare)
  • Spatial maps of prostate cancer transcriptomes reveal an unexplored landscape of heterogeneity
  • 2018
  • Ingår i: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 9
  • Tidskriftsartikel (refereegranskat)abstract
    • Intra-tumor heterogeneity is one of the biggest challenges in cancer treatment today. Here we investigate tissue-wide gene expression heterogeneity throughout a multifocal prostate cancer using the spatial transcriptomics (ST) technology. Utilizing a novel approach for deconvolution, we analyze the transcriptomes of nearly 6750 tissue regions and extract distinct expression profiles for the different tissue components, such as stroma, normal and PIN glands, immune cells and cancer. We distinguish healthy and diseased areas and thereby provide insight into gene expression changes during the progression of prostate cancer. Compared to pathologist annotations, we delineate the extent of cancer foci more accurately, interestingly without link to histological changes. We identify gene expression gradients in stroma adjacent to tumor regions that allow for re-stratification of the tumor microenvironment. The establishment of these profiles is the first step towards an unbiased view of prostate cancer and can serve as a dictionary for future studies.
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19.
  • Berntson, Erik, et al. (författare)
  • Employability and work-related health
  • 2010
  • Ingår i: The dynamics of organizations and healthy work. - Växjö : Linnéuniversitetet, Institutionen för samhällsvetenskaper. - 9789186491581
  • Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
    • About the book: Increasing international interdependency has intensified the need for organizational changes and changes in employment conditions in the private sectors in Sweden. For a number of reasons, economic as well as political, even the public sector has changed. Large shares of its services have been transformed into private and semi-private forms of ownerships. Economic restrictions and new management ideologies after the early 1990’s have forced many private enterprises and public administrations to initiate organizational reforms. Some of these changes and their consequences for working conditions and health of the employees are described in the different chapters of this publication. The publication is the result of a number of research projects that were initiated at the Swedish National Institute for Working Life in the early 2000’s. The main idea behind these projects was to empirically as well as theoretically capture the dynamics of a rapidly changing working life. This means that a range of different aspects were studied from multidisciplinary perspectives. Studies of changes in how individuals’ working conditions and health had changed were related to organizational factors as well as to structural conditions. Although some of the chapters are focusing on the individual level, the work place level or the structural level, the ambition has been to integrate the different levels and to develop research designs and theories that allow such integration.The book is suitable for everyone interested in how Swedish working life has changed in later years, but it can also be used in undergraduate teaching on courses dealing with occupational health, working life and research design.
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20.
  • Berntson, Erik, 1975- (författare)
  • Employability perceptions : Nature, determinants, and implications for health and well-being
  • 2008
  • Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
    • The general aim of the present thesis is to increase our understanding of perceived employability. Employability perceptions refer to individuals’ beliefs about their possibilities of finding new, equal, or better employment. How people perceive their possibilities of getting employment is important in a labour market characterised by flexibility and uncertainty, and the present thesis sets out to investigate the nature, determinants, and implications of employability perceptions, using two population-based samples. In Study I, the aim was to study if employability and self-efficacy are two distinct but related constructs and, along with this, to investigate the nature of their association. The results from this study indicated that employability was distinct from self-efficacy and, furthermore, that employability predicted subsequent self-efficacy. In Study II, the aim was to identify predictors of perceived employability. The combination of situational and individual factors was identified as important for employability perceptions. National economic prosperity, living/working in metropolitan areas, poor physical and good psychological work environments, formal education, and competency development were found to be positively associated with perceived employability. The aim of Study III was to investigate if employability could predict subsequent health and well-being. The results from this study implied that individuals who reported higher levels of employability also reported better global health and mental well-being, but not physical complaints, one year later, after controlling for work environment variables and previous health status. In conclusion, the present thesis has implications for theory as well as practice when it concludes that employability is not primarily a self-evaluation, that it is dependent on individual as well as situational factors, and that it has implications for health and well-being.
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  • Berntson, Erik, et al. (författare)
  • Predicting perceived employability: Human capital or labour market opportunities?
  • 2006
  • Ingår i: Economic and Industrial Democracy. - 0143-831X. ; 27:2, s. 223-244
  • Tidskriftsartikel (refereegranskat)abstract
    • Employability is believed to be a crucial concept concerning employees’ job security. This study investigates whether factors associated with human capital and the dual labour market predict perceived employability. Two national representative Swedish samples are used, representing economic recession (1993, N 1³4 4952) and prosperity (1999, N 1³4 6696). Employability was perceived as higher during prosperity, but human capital factors as well as dual labour market factors predicted perceived employability, irrespective of the time period. These findings indicate that the understanding of employability is enhanced by considering both structural and individual dimensions.
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23.
  • Berntson, Erik, et al. (författare)
  • The relationship between employability and subsequent health.
  • 2006
  • Ingår i: The Sixth Conference on Psychology and Health.
  • Konferensbidrag (populärvet., debatt m.m.)abstract
    • It has been implied that being employable is important for individuals on the labour market in order to feel secure. However, little research has been made considering if feelings of being employable is related to how individuals report their health status. In the present study the aim is to investigate if there exists a relationship between employability and subsequent health, when controlling for work environmental factors and previous health. A representative sample of individuals between 25 and 50 years of age living in Sweden was used where employability and health was measured at two time points, with a one-year interval. Work environment factors (ergonomical work environment exposures and psychosocial work environment exposures) were measured at time point one. Health was measured with five different indicators: global health, physical complaints, mental well-being, work ability and sickness absence. The results indicate that employability is related to all indicators except physical complaints. The strongest relationship is found between employability and mental well-being and between employability and global health.
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24.
  • Berntson, Erik, et al. (författare)
  • The relationship between employability and working conditions : A longitudinal study
  • 2011
  • Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
    • It has been argued that the labor market is divided into several segments, described as primary and secondary. In this respect, the dual labor market theory states that people in the primary segment have better working conditions and better prospects as compared to those in the secondary segment. Furthermore, it is also suggested that there are difficulties in moving between these segments, implying a stigmatizing effect of being in the secondary segment. The dual labor market theory has again become interesting as the labor market today is characterized by flexibility and individualization. In this context, the notion of employability has been emphasized as an important feature of contemporary employees in order to maintain control over their working life. Employability reflects peoples perceptions of their possibilities to get new employment and it could be argued that employability, over time, strengthens employees’ positions on the labor market. As such, it is important to study if employability affects working conditions and thus, the aim of the present study is to investigate the relationship between employability and subsequent demands and control. A representative sample of individuals between 25 and 50 years, working in Sweden, was used were employability was measured in 2004 and working conditions measured in 2006. The study compared the working conditions of individuals that were very high and very low in employability in 2004. Two scales of working conditions were used, reflecting the increase of demands and control over the last year. 643 individuals answered the questionnaire and preliminary results indicate that employability was associated to subsequent working conditions. When controlling for age, gender, socio-economic position and educational level employability was associated with subsequent increase in job control but not with increase in job demands. A possible explanation is that people with higher employability over time get better positions in their organizations and thereby also report better job control. Regarding demands, the results may indicate that demands increase regardless of position in the organization. The result are relevant for practice since they indicate that people with low levels of employability receive less influence over their working life.
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25.
  • Berntson, Erik, et al. (författare)
  • The relationship between perceived employability and subsequent health
  • 2007
  • Ingår i: Work & Stress. - : Informa UK Limited. - 1464-5335 .- 0267-8373. ; 21:3, s. 279-292
  • Tidskriftsartikel (refereegranskat)abstract
    • Being capable of getting new employment may enable an employee to cope with turbulent situations or deteriorating job conditions. Individuals who have higher perceived employability are likely to appraise a situation at work more favourably, and consequently experience better health and wellbeing. The aim of the present study was to investigate the relationship between perceived employability and subsequent health, while controlling for baseline health, background factors, and work environment exposures. The study is based on 53 items in the National Working Life Cohort in Sweden from two data collections (2004 and 2005), comprising 1918 individuals. Forced entry hierarchical regression analysis showed that, after controlling for demographics, psychological demands, control, and ergonomic exposures, perceived employability was positively associated with global health and mental well-being, but unrelated to physical complaints. When baseline health status was added, perceived employability was still a significant predictor of two out of three outcome variables. Individuals with higher perceived employability had a tendency to report better health and well-being a year later. It is concluded that how an employee perceives his or her possibilities in regard to acquiring new employment is relevant for well-being at a later stage. Perceived employability, which has been little studied before, is therefore a useful concept in health promotion, both at the individual and at the organizational level.
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26.
  • Blomberg, Lars, et al. (författare)
  • Electric Field Diagnostics in the Jovian System : Brief Scientific Case and Instrumentation Overview
  • 2006
  • Ingår i: Proceedings of the 6th IAA International Conference on Low-Cost Planetary Missions. ; , s. 335-340
  • Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
    • The Jovian plasma environment exhibits a variety of plasma flow interactions with magnetised as well as unmagnetised bodies, making it a good venue for furthering our understanding of solar wind - magnetosphere / ionosphere interactions. On an overall scale the solar wind interacts with the Jovian magnetosphere, much like at Earth but with vastly different temporal and spatial scales. Inside the Jovian magnetosphere the co-rotating plasma interacts with the inner moons. The latter interaction is slower and more stable than the corresponding interaction between the solar wind and the planets, and can thus provide additional information on the principles of the interaction mechanisms. Because of the wealth of expected low-frequency waves, as well as the predicted quasi-static electric fields and plasma drifts in the interaction regions between different parts of the Jovian system, a most valuable component in future payloads would be a double-probe electric field instrument. Recent developments in low-mass instrumentation facilitate electric field measurements on spinning planetary spacecraft, which we here exemplify.
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27.
  • Bodin, Ulf, et al. (författare)
  • Remote Controlled Short-Cycle Loading of Bulk Material in Mining Applications
  • 2015
  • Ingår i: IFAC-PapersOnLine. - : Elsevier. - 2405-8963. ; 48:17, s. 54-59
  • Tidskriftsartikel (refereegranskat)abstract
    • High-capacity wireless IP networks with limited delays are nowadays being deployed in both underground and open-pit mines. This allows for advanced remote control of mining machinery with improved feedback to operators and extensive monitoring of machine status, wear and fatigue. Wireless connectivity varies however depending on channel impairments caused by obstacles, multi-path fading and other radio issues. Therefore remote control and monitoring should be capable of adapting their sending rates to handle variations in communications quality. This paper presents key challenges in advanced remote control and monitoring of working machines via high-capacity wireless IP networks in mining environments. We reason about these challenges in context of underground short-cycle load, haul and dump operation with large-volume built wheel-loaders and present a generic communication solution for an operator assistance concept capable of adapting to varying communication properties
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28.
  • Bogan, Michael J, et al. (författare)
  • Single particle X-ray diffractive imaging
  • 2008
  • Ingår i: Nano letters (Print). - : American Chemical Society (ACS). - 1530-6984 .- 1530-6992. ; 8:1, s. 310-6
  • Tidskriftsartikel (refereegranskat)abstract
    • In nanotechnology, strategies for the creation and manipulation of nanoparticles in the gas phase are critically important for surface modification and substrate-free characterization. Recent coherent diffractive imaging with intense femtosecond X-ray pulses has verified the capability of single-shot imaging of nanoscale objects at suboptical resolutions beyond the radiation-induced damage threshold. By intercepting electrospray-generated particles with a single 15 femtosecond soft-X-ray pulse, we demonstrate diffractive imaging of a nanoscale specimen in free flight for the first time, an important step toward imaging uncrystallized biomolecules.
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29.
  • Brodmerkel, Maxim, et al. (författare)
  • Molecular dynamics simulations reveal barrel opening during the unfolding of the outer membrane protein FhaC
  • Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
    • Many membrane proteins carry out gatekeeping and transport functions across the membrane, which makes them tremendously important for the control of what passes into or out from the cell. Their underlying dynamics can be very challenging to capture for structural biology techniques, for which structural heterogeneity often is problematic. Native ion mobility mass spectrometry (IM-MS) is capable of maintaining non-covalent interactions between biomolecules in vacuo, allowing for intact protein complexes from heterogeneous mixtures to be analysed with respect to their masses and structures, making it a powerful tool for structural biology. Recent collision induced unfolding (CIU) experiments, where IM-MS is used to track the unfolding of proteins after activation, were used to investigate the dynamics of the membrane protein FhaC from Bordetella pertussis. FhaC is a β-barrel transmembrane protein found in the outer membrane, where it secretes virulence factors to the outside of the bacterium, requiring notable changes to its structure. CIU cannot on its own provide detailed information about the structural changes along the unfolding pathway. Here, we use MD simulations to mimic the CIU experiments to see if the unfolding proceeds as expected, with cytoplasm-facing domains leading the unfolding, or if other parts of the structure breaks first. By separating our simulation data according to experimental CIU data from literature, we match the structures in the former to the unfolding states identified in the latter, and find that FhaC instead unfolds from a “seam” in the β-barrel. In a wider context, our investigation provides insights into the structural stability and unfolding dynamics of β-barrel membrane proteins and how they can be studied using a combination of CIU and MD.
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30.
  • Brodmerkel, Maxim N., et al. (författare)
  • Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles
  • 2024
  • Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084.
  • Tidskriftsartikel (refereegranskat)abstract
    • Collision induced unfolding is method used with ion mobility mass spectrometry to examine protein structures and their stability. Such experiments yield information about higher order protein structures, yet are unable to provide details about the underlying processes. That information can however be provided using molecular dynamics simulations. Here, we investigate the collision induced unfolding of norovirus capsid dimers from the Norwalk and Kawasaki strains by employing molecular dynamics simulations over a range of temperatures, representing different levels of activation. The dimers have highly similar structures, but the activation reveals differences in the dynamics that arises in response to the activation.
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31.
  • Brodmerkel, Maxim N., et al. (författare)
  • Rehydration Post-orientation : Investigating Field-Induced Structural Changes via Computational Rehydration
  • 2023
  • Ingår i: The Protein Journal. - : Springer Nature. - 1572-3887 .- 1875-8355. ; 42:3, s. 205-218
  • Tidskriftsartikel (refereegranskat)abstract
    • Proteins can be oriented in the gas phase using strong electric fields, which brings advantages for structure determination using X-ray free electron lasers. Both the vacuum conditions and the electric-field exposure risk damaging the protein structures. Here, we employ molecular dynamics simulations to rehydrate and relax vacuum and electric-field exposed proteins in aqueous solution, which simulates a refinement of structure models derived from oriented gas-phase proteins. We find that the impact of the strong electric fields on the protein structures is of minor importance after rehydration, compared to that of vacuum exposure and ionization in electrospraying. The structures did not fully relax back to their native structure in solution on the simulated timescales of 200 ns, but they recover several features, including native-like intra-protein contacts, which suggests that the structures remain in a state from which the fully native structure is accessible. Our fndings imply that the electric fields used in native mass spectrometry are well below a destructive level, and suggest that structures inferred from X-ray difraction from gas-phase proteins are relevant for solution and in vivo conditions, at least after in silico rehydration.
  •  
32.
  • Brodmerkel, Maxim N., et al. (författare)
  • Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins
  • 2022
  • Ingår i: Current Research in Structural Biology. - : Elsevier. - 2665-928X. ; 4, s. 338-348
  • Tidskriftsartikel (refereegranskat)abstract
    • Proteins are innately dynamic, which is important for their functions, but which also poses significant challenges when studying their structures. Gas-phase techniques can utilise separation and a range of sample manipulations to transcend some of the limitations of conventional techniques for structural biology in crystalline or solution phase, and isolate different states for separate interrogation. However, the transfer from solution to the gas phase risks affecting the structures, and it is unclear to what extent different conformations remain distinct in the gas phase, and if resolution in silico can recover the native conformations and their differences. Here, we use extensive molecular dynamics simulations to study the two distinct conformations of dimeric capsid protein of the MS2 bacteriophage. The protein undergoes notable restructuring of its peripheral parts in the gas phase, but subsequent simulation in solvent largely recovers the native structure. Our results suggest that despite some structural loss due to the experimental conditions, gas-phase structural biology techniques provide meaningful data that inform not only about the structures but also conformational dynamics of proteins.
  •  
33.
  • Brodmerkel, Maxim N. (författare)
  • Theoretical and Biochemical : Advancing Protein Structure Investigations with Complementing Computations
  • 2023
  • Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
    • Life as we know it today would not exist without proteins. The functions of proteins for us and other organisms are linked to their three-dimensional structures. As such, protein structure investigations are a crucial contribution for understanding proteins and the molecular basis of life. Some methods probe the structure of proteins in the gas phase, which brings various advantages as well as complications. Amongst them is mass spectrometry, a powerful method that provides a multitude of information on gaseous protein structures. Whilst mass spectrometry shines in obtaining data of the higher-order structures, atomistic details are out of reach. Molecular dynamics simulations on the other hand allow the interrogation of proteins in high-resolution, which makes it an ideal method for their structural research, be it in or out of solution.This thesis aims to advance the understanding of protein structures and the methods for their study utilising classic molecular dynamics simulations. The research presented in this thesis can be divided into two themes, comprising the rehydration of vacuum-exposed structures and the interrogation of the induced unfolding process of proteins. Out of their native environment, proteins undergo structural changes when exposed to vacuum. Investigating the ability to revert those potential vacuum-induced structural changes by means of computational rehydration provided detailed information on the underlying protein dynamics and how much of the structure revert back to their solution norm. We have further shown through rehydration simulations that applying an external electric field for dipole-orientation purposes does not induce irreversible changes to the protein structures. Our investigations on the induced unfolding of protein structures allowed a detailed look into the process of unfolding, accurately pinpointing areas within the proteins that unfolded first. The details provided by our simulations enabled us to describe potential mechanisms of the unfolding processes of different proteins on an atomistic level. The obtained results thus provide a potent theoretical basis for current and future experiments, where it will be very interesting to see MD compared with or complemented to experiments.
  •  
34.
  • Caleman, Carl, et al. (författare)
  • Nanocrystal imaging using intense and ultrashort X-ray pulses
  • Annan publikation (populärvet., debatt m.m.)abstract
    • Structural studies of biological macromolecules are severely limited by radiation damage. Traditional crystallography curbs the effects of damage by spreading damage over many copies of the molecule of interest in the crystal. X-ray lasers offer an additional opportunity for limiting damage by out-running damage processes with ultrashort and very intense X-ray pulses. Such pulses may allow the imaging of single molecules, clusters or nanoparticles, but coherent flash imaging will also open up new avenues for structural studies on nano- and micro-crystalline substances. This paper addresses the potentials and limitations of nanocrystallography with extremely intense coherent X-ray pulses. We use urea nanocrystals as a model for generic biological substances, and simulate the primary and secondary ionization dynamics in the crystalline sample. The results establish conditions for diffraction experiments as a function of X-ray fluence, pulse duration, and the size of nanocrystals.
  •  
35.
  • Caleman, Carl, et al. (författare)
  • Radiation damage in biological material : electronic properties and electron impact ionization in urea
  • 2009
  • Ingår i: Europhysics letters. - : IOP. - 0295-5075 .- 1286-4854. ; 85:1, s. 18005-
  • Tidskriftsartikel (refereegranskat)abstract
    • Radiation damage is an unavoidable process when performing structural investigations of biological macromolecules with X-rays. In crystallography this process can be limited through damage distribution in a crystal, while for single molecular imaging it can be outrun by employing short intense pulses. Secondary electron generation is crucial during damage formation and we present a study of urea, as model for biomaterial. From first principles we calculate the band structure and energy loss function, and subsequently the inelastic electron cross-section in urea. Using Molecular Dynamics simulations, we quantify the damage and study the magnitude and spatial extent of the electron cloud coming from an incident electron, as well as the dependence with initial energy.
  •  
36.
  • Cardenas, Daniel, et al. (författare)
  • Electron bunch evolution in laser-wakefield acceleration
  • 2020
  • Ingår i: Physical Review Accelerators and Beams. - : American Physical Society. - 2469-9888. ; 23
  • Tidskriftsartikel (refereegranskat)abstract
    • We report on systematic and high-precision measurements of the evolution of electron beams in a laser-wakefield accelerator (LWFA). Utilizing shock-front injection, a technique providing stable, tunable and high-quality electron bunches, acceleration and deceleration of few-MeV quasimonoenergetic beams were measured with cutting-edge technology sub-5-fs and 8-fs laser pulses. We explain the observations with dephasing, an effect that fundamentally limits the performance of LWFAs. Typical density dependent electron energy evolution with 57–300  μm dephasing length and 6–20 MeV peak energy was observed and is well described by a parabolic fit. This is a promising electron source for time-resolved few-fs electron diffraction.
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37.
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38.
  • Carlsson, Per, et al. (författare)
  • Experiments and mathematical models of black liquor gasification – influence of minor gas components on temperature, gas composition, and fixed carbon conversion
  • 2010
  • Ingår i: TAPPI Journal. - 0734-1415. ; 9:9, s. 15-24
  • Forskningsöversikt (refereegranskat)abstract
    • In this work, predictions from a reacting Computational Fluid Dynamics (CFD) model of a gasification reactor are compared to experimentally obtained data from an industrial pressurized black liquor gasification plant. The data consists of gas samples taken from the hot part of the gasification reactor using a water cooled sampling probe. During the considered experimental campaign, the oxygen-to-black liquor equivalence ratio (λ) was varied in three increments, which resulted in a change in reactor temperature and gas composition. The presented numerical study consists of CFD and thermodynamic equilibrium calculations in the considered λ-range using boundary conditions obtained from the experimental campaign. Specifically, the influence of methane concentration on the gas composition is evaluated using both CFD and thermodynamic equilibrium. The results show that the main gas components (H2, CO, CO2) can be predicted within a relative error of 5% using CFD if the modeled release of H2S and CH4 are specified a priori. In addition, the calculations also show that the methane concentration has large influence on the reactor outlet temperature and final carbon conversion.
  •  
39.
  • Carlstedt, David, 1984, et al. (författare)
  • Effects of state of charge on elastic properties of 3D structural battery composites
  • 2019
  • Ingår i: Composites Science And Technology. - : Elsevier BV. - 0266-3538 .- 1879-1050. ; 169, s. 26-33
  • Tidskriftsartikel (refereegranskat)abstract
    • The effects of state of charge (SOC) on the elastic properties of 3D structural battery composites are studied. An analytical model based on micromechanical models is developed to estimate the effective elastic properties of 3D structural battery composite laminae at different SOC. A parametric study is performed to evaluate how different design parameters such as volume fraction of active materials, stiffness of constituents, type of positive electrode material, etc. affect the moduli of the composite lamina for extremes in SOC. Critical parameters and configurations resulting in large variations in elastic properties due to change in SOC are identified. As the extreme cases are of primary interest in structural design, the effective elastic properties are only estimated for the electrochemical states corresponding to discharged (SOC = 0) and fully charged (SOC = 1) battery. The change in SOC is simulated by varying the volume and elastic properties of the constituents based on data from literature. Parametric finite element (FE) models for square and hexagonal fibre packing arrangements are also analysed in the commercial FE software COMSOL and used to validate the analytical model. The present study shows that the transverse elastic properties E2 and G23 and the in-plane shear modulus G12 are strongly affected by the SOC while the longitudinal stiffness E1 is not. Fibre volume fraction and the properties of the coating (such as stiffness and Poisson's ratio) are identified as critical parameters that have significant impact on the effect of SOC on the effective elastic properties of the composite lamina. For configurations with fibre volume fraction Vf ≥ 0.4 and Young's modulus of the coating of 1 GPa or higher, the transverse properties E2 and G23 change more than 30% between extremes in SOC. Furthermore, for configurations with high volume fractions of electrode materials and coating properties approaching those of rubber the predicted change in transverse stiffness E2 is as high as +43%. This shows that it is crucial to take effects of SOC on the elastic properties into account when designing 3D structural battery composite components. © 2018 Elsevier Ltd
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40.
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41.
  • Cornelius Chukwu, Eugenia, et al. (författare)
  • Engineered Aldolases Catalyzing Stereoselective Aldol Reactions Between Aryl-Substituted Ketones and Aldehydes
  • 2023
  • Ingår i: Catalysis Science & Technology. - : Royal Society of Chemistry. - 2044-4753 .- 2044-4761.
  • Tidskriftsartikel (refereegranskat)abstract
    • An A129G/R134V/S166G triple mutant of fructose 6-phosphate aldolase (FSA) from Escherichia coli was further engineered with the goal to generate new enzyme variants capable of catalyzing aldol reactions between aryl substituted ketones and aldehydes. Residues L107 and L163 were subjected to saturation mutagenesis and the resulting library of FSA variants was screened for catalytic activity with 2-hydroxyacetophenone and phenylacetaldehyde as substrates. A selection of aldolase variants was identified that catalyze the synthesis of 2,3-dihydroxy-1,4-diphenylbutanone. The most active enzyme variants contained an L163C substitution. An L107C/L163C variant was further tested for activity with substituted phenylacetaldehydes, and was shown to afford the production of the corresponding diphenyl substituted butanones with good diastereoselectivities (anti : syn dr of 10 to 30) and reasonable to good enantioselectivities of syn enantiomers (er of 5 to 25).
  •  
42.
  • Costeira-Paulo, Joana, 1993- (författare)
  • Advanced computations and mass-spectrometric techniques to unravel the dynamics and interactions of proteins
  • 2021
  • Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
    • Proteins are an important class of biomolecules, involved in the metabolism, regulation, structure and transport in cells. Unfortunately, many diseases are caused by protein dysfunction. When proteins perform their normal function, they may interact with each other or change their conformation. Protein structure is therefore not static, that is the structure should instead be regarded as dynamic. Further understanding of proteins can in turn lead to new means to manipulate them for therapeutic purposes as well as for basic research.To address the challenges posed by the dynamic nature of protein structure and interactions, we combine molecular modelling and mass spectrometric techniques. This has shown to be very powerful, more so than using the techniques individually. With mass spectrometric techniques, proteins can be separated by their mass and shape. This allows for the selection of conformational and binding states. In contrast, computations, namely molecular dynamic simulations, take into account time, which is fundamental for a dynamical analysis.In this thesis, we investigated dihydroorotate dehydrogenase (DHODH) and alpha-synuclein (alphaSyn), two drug targets for cancer and Parkinson's disease, respectively. We also researched the electrospray process necessary for native mass spectrometry. The understanding of this process gives insights into mass spectrometry of native protein conformations and subsequently allows for further studies of disease related systems. Regarding the electrospray process, our findings confirm that charge states are not dependent on the protein surface chemistry, but instead on the surface area and is best described by a zwitterionic configuration model. We also proposed models for the electrospray process of protein associated with lipids and evaluated the lipid-protein interaction in the gas-phase. Regarding the disease related proteins, we show how DHODH can interact with ubiquinone-10 and this architecture is similar to respiratory chain complex I; intramolecular dityrosine crosslinks can prevent alphaSyn aggregation. These findings can help develop new drug strategies.
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43.
  • Costeira-Paulo, Joana, 1993-, et al. (författare)
  • Collision induced unfolding coupled with gas-phase hydrogen/deuterium exchange give evidence for highly zwitterionic proteins in the gas phase
  • Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
    • The net charge of a natively folded electrosprayed protein can be accurately predicted from the protein size. How charges are distributed on a protein – the charge configuration – is still a challenge however, both to determine experimentally and to predict from theory and computations, hampering both modelling and interpretation of native mass spectrometry experiments. Here, a combination of molecular dynamics simulations and experiments, including a novel conjunction of collision induced unfolding and gas-phase hydrogen/deuterium exchange, were used on a set of engineered proteins differing in their surface chemistry to general principles underpinning the charge configurations. Testing three charging models against simulations and experiments, only the highly zwitterionic model passed falsification efforts. Our results are consistent with the notion of the proteins being partially kinetically trapped in a charge configuration inherited from solution.
  •  
44.
  • Costeira-Paulo, Joana, et al. (författare)
  • Lipids Shape the Electron Acceptor-Binding Site of the Peripheral Membrane Protein Dihydroorotate Dehydrogenase
  • 2018
  • Ingår i: Cell Chemical Biology. - : Elsevier BV. - 2451-9456 .- 2451-9448. ; 25:3, s. 309-317
  • Tidskriftsartikel (refereegranskat)abstract
    • The interactions between proteins and biological membranes are important for drug development, but remain notoriously refractory to structural investigation. We combine non-denaturing mass spectrometry (MS) with molecular dynamics (MD) simulations to unravel the connections among co-factor, lipid, and inhibitor binding in the peripheral membrane protein dihydroorotate dehydrogenase (DHODH), a key anticancer target. Interrogation of intact DHODH complexes by MS reveals that phospholipids bind via their charged head groups at a limited number of sites, while binding of the inhibitor brequinar involves simultaneous association with detergent molecules. MD simulations show that lipids support flexible segments in the membrane-binding domain and position the inhibitor and electron acceptor-binding site away from the membrane surface, similar to the electron acceptor-binding site in respiratory chain complex I. By complementing MS with MD simulations, we demonstrate how a peripheral membrane protein uses lipids to modulate its structure in a similar manner as integral membrane proteins.
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45.
  • Del Gobbo, Liana C., et al. (författare)
  • omega-3 Polyunsaturated Fatty Acid Biomarkers and Coronary Heart Disease Pooling Project of 19 Cohort Studies
  • 2016
  • Ingår i: JAMA Internal Medicine. - : American Medical Association (AMA). - 2168-6106 .- 2168-6114. ; 176:8, s. 1155-1166
  • Tidskriftsartikel (refereegranskat)abstract
    • IMPORTANCE The role of omega-3 polyunsaturated fatty acids for primary prevention of coronary heart disease (CHD) remains controversial. Most prior longitudinal studies evaluated self-reported consumption rather than biomarkers. OBJECTIVE To evaluate biomarkers of seafood-derived eicosapentaenoic acid (EPA; 20: 5 omega-3), docosapentaenoic acid (DPA; 22: 5 omega-3), and docosahexaenoic acid (DHA; 22: 6 omega-3) and plant-derived alpha-linolenic acid (ALA; 18: 3 omega-3) for incident CHD. DATA SOURCES A global consortium of 19 studies identified by November 2014. STUDY SELECTION Available prospective (cohort, nested case-control) or retrospective studies with circulating or tissue omega-3 biomarkers and ascertained CHD. DATA EXTRACTION AND SYNTHESIS Each study conducted standardized, individual-level analysis using harmonized models, exposures, outcomes, and covariates. Findings were centrally pooled using random-effects meta-analysis. Heterogeneity was examined by age, sex, race, diabetes, statins, aspirin, omega-6 levels, and FADS desaturase genes. MAIN OUTCOMES AND MEASURES Incident total CHD, fatal CHD, and nonfatal myocardial infarction (MI). RESULTS The 19 studies comprised 16 countries, 45 637 unique individuals, and 7973 total CHD, 2781 fatal CHD, and 7157 nonfatal MI events, with omega-3 measures in total plasma, phospholipids, cholesterol esters, and adipose tissue. Median age at baseline was 59 years (range, 18-97 years), and 28 660 (62.8%) were male. In continuous (per 1-SD increase) multivariable-adjusted analyses, the omega-3 biomarkers ALA, DPA, and DHA were associated with a lower risk of fatal CHD, with relative risks (RRs) of 0.91 (95% CI, 0.84-0.98) for ALA, 0.90 (95% CI, 0.85-0.96) for DPA, and 0.90 (95% CI, 0.84-0.96) for DHA. Although DPA was associated with a lower risk of total CHD (RR, 0.94; 95% CI, 0.90-0.99), ALA (RR, 1.00; 95% CI, 0.95-1.05), EPA (RR, 0.94; 95% CI, 0.87-1.02), and DHA (RR, 0.95; 95% CI, 0.91-1.00) were not. Significant associations with nonfatal MI were not evident. Associations appeared generally stronger in phospholipids and total plasma. Restricted cubic splines did not identify evidence of nonlinearity in dose responses. CONCLUSIONS AND RELEVANCE On the basis of available studies of free-living populations globally, biomarker concentrations of seafood and plant-derived omega-3 fatty acids are associated with a modestly lower incidence of fatal CHD.
  •  
46.
  • Duelfer, Jasmin, et al. (författare)
  • Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status
  • 2021
  • Ingår i: Molecules. - : MDPI. - 1431-5157 .- 1420-3049. ; 26:8
  • Tidskriftsartikel (refereegranskat)abstract
    • Noroviruses are the major cause of viral gastroenteritis and re-emerge worldwide every year, with GII.4 currently being the most frequent human genotype. The norovirus capsid protein VP1 is essential for host immune response. The P domain mediates cell attachment via histo blood-group antigens (HBGAs) in a strain-dependent manner but how these glycan-interactions actually relate to cell entry remains unclear. Here, hydrogen/deuterium exchange mass spectrometry (HDX-MS) is used to investigate glycan-induced protein dynamics in P dimers of different strains, which exhibit high structural similarity but different prevalence in humans. While the almost identical strains GII.4 Saga and GII.4 MI001 share glycan-induced dynamics, the dynamics differ in the emerging GII.17 Kawasaki 308 and rare GII.10 Vietnam 026 strain. The structural aspects of glycan binding to fully deamidated GII.4 P dimers have been investigated before. However, considering the high specificity and half-life of N373D under physiological conditions, large fractions of partially deamidated virions with potentially altered dynamics in their P domains are likely to occur. Therefore, we also examined glycan binding to partially deamidated GII.4 Saga and GII.4 MI001 P dimers. Such mixed species exhibit increased exposure to solvent in the P dimer upon glycan binding as opposed to pure wildtype. Furthermore, deamidated P dimers display increased flexibility and a monomeric subpopulation. Our results indicate that glycan binding induces strain-dependent structural dynamics, which are further altered by N373 deamidation, and hence hint at a complex role of deamidation in modulating glycan-mediated cell attachment in GII.4 strains.
  •  
47.
  • Gabelica, Valérie, et al. (författare)
  • Fundamentals of ion mobility spectrometry
  • 2018
  • Ingår i: Current opinion in chemical biology. - : Elsevier BV. - 1367-5931 .- 1879-0402. ; 42, s. 51-59
  • Forskningsöversikt (refereegranskat)abstract
    • Fundamental questions in ion mobility spectrometry have practical implications for analytical applications in general, and omics in particular, in three respects. (1) Understanding how ion mobility and collision cross section values depend on the collision gas, on the electric field and on temperature is crucial to ascertain their transferability across instrumental platforms. (2) Predicting collision cross section values for new analytes is necessary to exploit the full potential of ion mobility in discovery workflows. (3) Finally, understanding the fate of ion structures in the gas phase is essential to infer meaningful information on solution structures based on gas-phase ion mobility measurements. We review here the most recent advances in ion mobility fundamentals, relevant to these three aspects.
  •  
48.
  • Gabrysch, Markus, et al. (författare)
  • Formation of secondary electron cascades in single-crystalline plasma-deposited diamond upon exposure to femtosecond x-ray pulses
  • 2008
  • Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 103:6
  • Tidskriftsartikel (refereegranskat)abstract
    • Secondary electron cascades were measured in high purity single-crystalline chemical vapor deposition (CVD) diamond, following exposure to ultrashort hard x-ray pulses (140 fs full width at half maximum, 8.9 keV energy) from the Sub-Picosecond Pulse Source at the Stanford Linear Accelerator Center. We report measurements of the pair creation energy and of drift mobility of carriers in two CVD diamond crystals. This was done for the first time using femtosecond x-ray excitation. Values for the average pair creation energy were found to be 12.17 +/- 0.57 and 11.81 +/- 0.59 eV for the two crystals, respectively. These values are in good agreement with recent theoretical predictions. The average drift mobility of carriers, obtained by the best fit to device simulations, was mu(h)= 2750 cm(2)/V s for holes and was mu(e)= 2760 cm(2) / V s for electrons. These mobility values represent lower bounds for charge mobilities due to possible polarization of the samples. The results demonstrate outstanding electric properties and the enormous potential of diamond in ultrafast x-ray detectors.
  •  
49.
  • Gault, Joseph, et al. (författare)
  • Mass Spectrometry Reveals the Direct Action of a Chemical Chaperone
  • 2018
  • Ingår i: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 9:14, s. 4082-4086
  • Tidskriftsartikel (refereegranskat)abstract
    • Despite their fundamental biological importance and therapeutic potential, the interactions between chemical chaperones and proteins remain difficult to capture due to their transient and nonspecific nature. Using a simple mass spectrometric assay, we are able to follow the interactions between proteins and the chemical chaperone trimethylamine-N-oxide (TMAO). In this manner, we directly observe that the counteraction of TMAO and the denaturant urea is driven by the exclusion of TMAO from the protein surface, whereas the surfactant lauryl dimethylamine-N-oxide cannot be displaced. Our results clearly demonstrate a direct chaperoning mechanism for TMAO, corroborating extensive computational studies, and pave the way for the use of nondenaturing mass spectrometry and related techniques to study chemical chaperones in molecular detail.
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50.
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