| 1. |
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| 2. |
- Kootte, R. S., et al.
(författare)
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Improvement of Insulin Sensitivity after Lean Donor Feces in Metabolic Syndrome Is Driven by Baseline Intestinal Microbiota Composition
- 2017
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Ingår i: Cell Metabolism. - : Elsevier BV. - 1550-4131. ; 26:4, s. 611-619
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Tidskriftsartikel (refereegranskat)abstract
- The intestinal microbiota has been implicated in insulin resistance, although evidence regarding causality in humans is scarce. We therefore studied the effect of lean donor (allogenic) versus own (autologous) fecal microbiota transplantation (FMT) to male recipients with the metabolic syndrome. Whereas we did not observe metabolic changes at 18 weeks after FMT, insulin sensitivity at 6 weeks after allogenic FMT was significantly improved, accompanied by altered microbiota composition. We also observed changes in plasma metabolites such as gamma-aminobutyric acid and show that metabolic response upon allogenic FMT (defined as improved insulin sensitivity 6 weeks after FMT) is dependent on decreased fecal microbial diversity at baseline. In conclusion, the beneficial effects of lean donor FMT on glucose metabolism are associated with changes in intestinal microbiota and plasma metabolites and can be predicted based on baseline fecal microbiota composition.
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| 3. |
- Abelev, Betty, et al.
(författare)
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Long-range angular correlations on the near and away side in p-Pb collisions at root S-NN=5.02 TeV
- 2013
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Ingår i: Physics Letters. Section B: Nuclear, Elementary Particle and High-Energy Physics. - : Elsevier BV. - 0370-2693. ; 719:1-3, s. 29-41
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Tidskriftsartikel (refereegranskat)abstract
- Angular correlations between charged trigger and associated particles are measured by the ALICE detector in p-Pb collisions at a nucleon-nucleon centre-of-mass energy of 5.02 TeV for transverse momentum ranges within 0.5 < P-T,P-assoc < P-T,P-trig < 4 GeV/c. The correlations are measured over two units of pseudorapidity and full azimuthal angle in different intervals of event multiplicity, and expressed as associated yield per trigger particle. Two long-range ridge-like structures, one on the near side and one on the away side, are observed when the per-trigger yield obtained in low-multiplicity events is subtracted from the one in high-multiplicity events. The excess on the near-side is qualitatively similar to that recently reported by the CMS Collaboration, while the excess on the away-side is reported for the first time. The two-ridge structure projected onto azimuthal angle is quantified with the second and third Fourier coefficients as well as by near-side and away-side yields and widths. The yields on the near side and on the away side are equal within the uncertainties for all studied event multiplicity and p(T) bins, and the widths show no significant evolution with event multiplicity or p(T). These findings suggest that the near-side ridge is accompanied by an essentially identical away-side ridge. (c) 2013 CERN. Published by Elsevier B.V. All rights reserved.
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| 4. |
- Abelev, Betty, et al.
(författare)
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Measurement of prompt J/psi and beauty hadron production cross sections at mid-rapidity in pp collisions at root s=7 TeV
- 2012
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Ingår i: Journal of High Energy Physics. - 1029-8479. ; :11
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Tidskriftsartikel (refereegranskat)abstract
- The ALICE experiment at the LHC has studied J/psi production at mid-rapidity in pp collisions at root s = 7 TeV through its electron pair decay on a data sample corresponding to an integrated luminosity L-int = 5.6 nb(-1). The fraction of J/psi from the decay of long-lived beauty hadrons was determined for J/psi candidates with transverse momentum p(t) > 1,3 GeV/c and rapidity vertical bar y vertical bar < 0.9. The cross section for prompt J/psi mesons, i.e. directly produced J/psi and prompt decays of heavier charmonium states such as the psi(2S) and chi(c) resonances, is sigma(prompt J/psi) (p(t) > 1.3 GeV/c, vertical bar y vertical bar < 0.9) = 8.3 +/- 0.8(stat.) +/- 1.1 (syst.)(-1.4)(+1.5) (syst. pol.) mu b. The cross section for the production of b-hadrons decaying to J/psi with p(t) > 1.3 GeV/c and vertical bar y vertical bar < 0.9 is a sigma(J/psi <- hB) (p(t) > 1.3 GeV/c, vertical bar y vertical bar < 0.9) = 1.46 +/- 0.38 (stat.)(-0.32)(+0.26) (syst.) mu b. The results are compared to QCD model predictions. The shape of the p(t) and y distributions of b-quarks predicted by perturbative QCD model calculations are used to extrapolate the measured cross section to derive the b (b) over bar pair total cross section and d sigma/dy at mid-rapidity.
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| 5. |
- Cronin, M. F., et al.
(författare)
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Developing an Observing Air-Sea Interactions Strategy (OASIS) for the global ocean
- 2022
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Ingår i: Ices Journal of Marine Science. - : Oxford University Press (OUP). - 1054-3139 .- 1095-9289. ; 80:2, s. 367-73
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Tidskriftsartikel (refereegranskat)abstract
- The Observing Air-Sea Interactions Strategy (OASIS) is a new United Nations Decade of Ocean Science for Sustainable Development programme working to develop a practical, integrated approach for observing air-sea interactions globally for improved Earth system (including ecosystem) forecasts, CO2 uptake assessments called for by the Paris Agreement, and invaluable surface ocean information for decision makers. Our "Theory of Change" relies upon leveraged multi-disciplinary activities, partnerships, and capacity strengthening. Recommendations from >40 OceanObs'19 community papers and a series of workshops have been consolidated into three interlinked Grand Ideas for creating #1: a globally distributed network of mobile air-sea observing platforms built around an expanded array of long-term time-series stations; #2: a satellite network, with high spatial and temporal resolution, optimized for measuring air-sea fluxes; and #3: improved representation of air-sea coupling in a hierarchy of Earth system models. OASIS activities are organized across five Theme Teams: (1) Observing Network Design & Model Improvement; (2) Partnership & Capacity Strengthening; (3) UN Decade OASIS Actions; (4) Best Practices & Interoperability Experiments; and (5) Findable-Accessible-Interoperable-Reusable (FAIR) models, data, and OASIS products. Stakeholders, including researchers, are actively recruited to participate in Theme Teams to help promote a predicted, safe, clean, healthy, resilient, and productive ocean.
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| 6. |
- Elezagic, D., et al.
(författare)
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Antimicrobial peptides derived from the cartilage.-specific C-type Lectin Domain Family 3 Member A (CLEC3A) – potential in the prevention and treatment of septic arthritis
- 2019
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Ingår i: Osteoarthritis and Cartilage. - : Elsevier BV. - 1063-4584.
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Tidskriftsartikel (refereegranskat)abstract
- Objective: To investigate the antimicrobial activity of peptides derived from C-type Lectin Domain Family 3 Member A (CLEC3A), shed light on the mechanism of antimicrobial activity and assess their potential application in prevention and treatment of septic arthritis. Design: We performed immunoblot to detect CLEC3A peptides in human cartilage extracts. To investigate their antimicrobial activity, we designed peptides and recombinantly expressed CLEC3A domains and used them to perform viable count assays using E.coli, P.aeruginosa and S.aureus. We investigated the mechanism of their antimicrobial activity by fluorescence and scanning electron microscopy, performed ELISA-style immunoassays and transmission electron microscopy to test for lipopolysaccharide binding and surface plasmon resonance to test for lipoteichoic acid (LTA) binding. We coated CLEC3A peptides on titanium, a commonly used prosthetic material, and performed fluorescence microscopy to quantify bacterial adhesion. Moreover, we assessed the peptides’ cytotoxicity against primary human chondrocytes using MTT cell viability assays. Results: CLEC3A fragments were detected in human cartilage extracts. Moreover, bacterial supernatants lead to fragmentation of recombinant and cartilage-derived CLEC3A. CLEC3A-derived peptides killed E.coli, P.aeruginosa and S.aureus, permeabilized bacterial membranes and bound lipopolysaccharide and LTA. Coating CLEC3A antimicrobial peptides (AMPs) on titanium lead to significantly reduced bacterial adhesion to the material. In addition, microbicidal concentrations of CLEC3A peptides in vitro displayed no direct cytotoxicity against primary human chondrocytes. Conclusions: We identify cartilage-specific AMPs originating from CLEC3A, resolve the mechanism of their antimicrobial activity and point to a novel approach in the prevention and treatment of septic arthritis using potent, non-toxic, AMPs.
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| 7. |
- Manni, Giovanni Li, et al.
(författare)
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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
- 2023
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 19:20, s. 6933-6991
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Tidskriftsartikel (refereegranskat)abstract
- The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.
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| 8. |
- Bao, Jie J., et al.
(författare)
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Analytic gradients for compressed multistate pair-density functional theory
- 2022
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Ingår i: Molecular Physics. - : Taylor & Francis Group. - 0026-8976 .- 1362-3028. ; 120:19-20
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Tidskriftsartikel (refereegranskat)abstract
- Photochemical reactions often involve states that are closely coupled due to near degeneracies, for example by proximity to conical intersections. Therefore, a multistate method is used to accurately describe these states; for example, ordinary perturbation theory is replaced by quasidegenerate perturbation theory. Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to approximate the full dynamical correlation energy of strongly correlated systems, and we recently proposed compressed multistate pair-density functional theory (CMS-PDFT) to treat closely coupled states. In the present paper, we report the implementation of analytic gradients for CMS-PDFT in both OpenMolcas and PySCF, and we illustrate the use of these gradients by applying the method to the excited states of formaldehyde and phenol.
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| 9. |
- Calio, Paul B., et al.
(författare)
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Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
- 2024
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 128:9, s. 1698-1706
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Tidskriftsartikel (refereegranskat)abstract
- Compressed multistate pair-density functional theory (CMS-PDFT) is a multistate version of multiconfiguration pair-density functional theory that can capture the correct topology of coupled potential energy surfaces (PESs) around conical intersections. In this work, we develop interstate coupling vectors (ISCs) for CMS-PDFT in the OpenMolcas and PySCF/mrh electronic structure packages. Yet, the main focus of this work is using ISCs to calculate minimum-energy conical intersections (MECIs) by CMS-PDFT. This is performed using the projected constrained optimization method in OpenMolcas, which uses ISCs to restrain the iterations to the conical intersection seam. We optimize the S1/S0 MECIs for ethylene, butadiene, and benzene and show that CMS-PDFT gives smooth PESs in the vicinities of the MECIs. Furthermore, the CMS-PDFT MECIs are in good agreement with the MECI calculated by the more expensive XMS-CASPT2 method.
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| 10. |
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| 11. |
- Rockette-Wagner, Bonny, et al.
(författare)
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Activity and Sedentary Time 10 Years After a Successful Lifestyle Intervention : The Diabetes Prevention Program
- 2017
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Ingår i: American Journal of Preventive Medicine. - : ELSEVIER SCIENCE INC. - 0749-3797 .- 1873-2607. ; 52:3, s. 292-299
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Tidskriftsartikel (refereegranskat)abstract
- Introduction: This study aims to determine if evidence exists for a lasting effect of the Diabetes Prevention Program (DPP) lifestyle intervention on activity levels by comparing objectively collected activity data between the DPP Outcome Study (DPPOS) cohort and adults from the National Health and Nutrition Examination Survey (NHANES; 2003-2006). Methods: Average minutes/day of light and moderate to vigorous physical activity (MVPA) and sedentary behavior from ActiGraph accelerometers (collected 2010-2012) were examined (2013-2014) for comparable DPPOS and NHANES subgroups by age, sex, and diabetes status. Longitudinal questionnaire data on leisure activity, collected yearly from DPP baseline to the time of accelerometer measurement (1996-2010; 11.9-year mean follow-up), were also examined to provide support for a long-term intervention effect. Results: Average minutes/day of accelerometer-derived MVPA was higher in all DPPOS subgroups versus NHANES subgroups of similar age/sex/diabetes status; with values as much as twice as high in some DPPOS subgroups. Longitudinal questionnaire data from DPP/DPPOS showed a maintained increase of 1.24 MET hours/week (p=0.026) of leisure activity in DPPOS participants from all original study arms between DPP baseline and accelerometer recording. There were no consistent differences between comparable DPPOS and NHANES subgroups for accelerometer derived sedentary or light-intensity activity minutes/day. Conclusions: More than 10 years after the start of DPP, DPPOS participants performed more accelerometer-measured MVPA than similar adults from NHANES. Longitudinal questionnaire data support the accelerometer-based findings by suggesting that leisure activity levels at the time of accelerometer recording remained higher than DPP baseline levels.
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| 12. |
- Rockette-Wagner, Bonny, et al.
(författare)
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The impact of lifestyle intervention on sedentary time in individuals at high risk of diabetes
- 2015
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Ingår i: Diabetologia. - : Springer Science and Business Media LLC. - 1432-0428 .- 0012-186X. ; 58:6, s. 1198-1202
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Tidskriftsartikel (refereegranskat)abstract
- Aims/hypothesis The Diabetes Prevention Program (DPP) lifestyle intervention successfully achieved its goal of increasing leisure physical activity levels. This current study examines whether the lifestyle intervention also changed time spent being sedentary and the impact of sedentary time on diabetes development in this cohort. Methods 3,232 DPP participants provided baseline data. Sedentary behaviour was assessed via an interviewer-administered questionnaire and reported as time spent watching television specifically (or combined with sitting at work). Mean change in sedentary time was examined using repeated measures ANCOVA. The relationship between sedentary time and diabetes incidence was determined using Cox proportional hazards models. Results During the DPP follow-up (mean: 3.2 years), sedentary time declined more in the lifestyle than the metformin or placebo participants (p < 0.05). For the lifestyle group, the decrease in reported mean television watching time (22 [95% CI 26, 17] min/day) was greater than in the metformin or placebo groups (p < 0.001). Combining all participants together, there was a significantly increased risk of developing diabetes with increased television watching (3.4% per hour spent watching television), after controlling for age, sex, treatment arm and leisure physical activity (p < 0.01), which was attenuated when time-dependent weight was added to the model. Conclusions/interpretation In the DPP, the lifestyle intervention was effective at reducing sedentary time, which was not a primary goal. In addition, in all treatment arms, individuals with lower levels of sedentary time had a lower risk of developing diabetes. Future lifestyle intervention programmes should emphasise reducing television watching and other sedentary behaviours in addition to increasing physical activity.
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| 13. |
- Scott, Thais R., et al.
(författare)
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Analytic gradients for multiconfiguration pair-density functional theory with density fitting : Development and application to geometry optimization in the ground and excited states
- 2021
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 154:7
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Tidskriftsartikel (refereegranskat)abstract
- Density fitting reduces the computational cost of both energy and gradient calculations by avoiding the computation and manipulation of four-index electron repulsion integrals. With this algorithm, one can efficiently optimize the geometries of large systems with an accurate multireference treatment. Here, we present the derivation of multiconfiguration pair-density functional theory for energies and analytic gradients with density fitting. Six systems are studied, and the results are compared to those obtained with no approximation to the electron repulsion integrals and to the results obtained by complete active space second-order perturbation theory. With the new approach, there is an increase in the speed of computation with a negligible loss in accuracy. Smaller grid sizes have also been used to reduce the computational cost of multiconfiguration pair-density functional theory with little effect on the optimized geometries and gradient values.
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| 14. |
- Tremblay, P. -E, et al.
(författare)
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3D Model Atmospheres for Extremely Low-Mass White Dwarfs
- 2015
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Ingår i: Astrophysical Journal. - 0004-637X .- 1538-4357. ; 809:2
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Tidskriftsartikel (refereegranskat)abstract
- We present an extended grid of mean three-dimensional (3D) spectra for low-mass, pure-hydrogen atmosphere DA white dwarfs (WDs). We use CO5BOLD radiation-hydrodynamics 3D simulations covering T-eff = 6000-11,500 K and log g = 5-6.5 (g in cm s(-2)) to derive analytical functions to convert spectroscopically determined 1D temperatures and surface gravities to 3D atmospheric parameters. Along with the previously published 3D models, the 1D to 3D corrections are now available for essentially all known convective DA WDs (i.e., log g - 5-9). For low-mass WDs, the correction in temperature is relatively small (a few percent at the most), but the surface gravities measured from the 3D models are lower by as much as 0.35 dex. We revisit the spectroscopic analysis of the extremely low-mass (ELM) WDs, and demonstrate that the 3D models largely resolve the discrepancies seen in the radius and mass measurements for relatively cool ELM WDs in eclipsing double WD and WD + millisecond pulsar binary systems. We also use the 3D corrections to revise the boundaries of the ZZ Ceti instability strip, including the recently found ELM pulsators.
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