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- Bermúdez, Eduardo, et al.
(författare)
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Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates
- 2014
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Ingår i: Computational biology and chemistry. - : Elsevier BV. - 1476-9271 .- 1476-928X. ; 49, s. 14-22
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Tidskriftsartikel (refereegranskat)abstract
- A new homology model of cyclohexanone monooxygenase (CHMO) from Acinetobacter calcoaceticus is derived based on multiple templates, and in particular the crystal structure of CHMO from Rhodococcus sp. The derived model was fully evaluated, showing that the quality of the new structure was improved over previous models. Critically, the nicotinamide cofactor is included in the model for the first time. Analysis of several molecular dynamics snapshots of intermediates in the enzymatic mechanism led to a description of key residues for cofactor binding and intermediate stabilization during the reaction, in particular Arg327 and the well known conserved motif (FxGxxxHxxxW) in Baeyer-Villiger monooxygenases, in excellent agreement with known experimental and computational data. © 2014 Elsevier Ltd.
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| 3. |
- Jungert, Erland, et al.
(författare)
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A generic architecture for surveillance systems
- 2010
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Ingår i: DSM 2010. ; , s. 57-63
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Konferensbidrag (refereegranskat)abstract
- Surveillance systems are generally intended for the protection of physical objects such as stationary installations and transport vehicles. Development of surveillance systems is an extensive development process, which involves considerations of a large number of design aspects that relates to a variety of disciplines, e.g. sensors systems, communications, decision-support functionality, multimedia usage and design and user interaction. Furthermore, there is an extensive need for a comprehensive understanding of the usage domain. Needs and requirements analyses are of utmost importance when developing surveillance systems. The objective of the work presented is a generic architecture for surveillance systems. The outline of the architecture is based on needs assessment and on analysis of required capabilities. The architecture comprehensively describes how surveillance capabilities are achieved by processes, actors and systems support.
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| 5. |
- Matikas, A., et al.
(författare)
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Immune function and response to neoadjuvant chemotherapy in hormone receptor positive, HER2-negative breast cancer
- 2017
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Ingår i: Annals of Oncology. - : Oxford University Press. - 0923-7534 .- 1569-8041. ; 28
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- BackgroundGene expression (GE) signatures and Tumor Infiltrating Lymphocyte (TILs) enumeration have shown promise as predictors of response to neoadjuvant chemotherapy in Hormone Receptor negative (HR-) and HER2+, but not in HR+/HER2- breast cancer (BC). This study aimed to explore their predictive value in HR+/HER2- BC, based on previous work from our group on the association of immune function and chemosensitivity in advanced HR+ BC.MethodsThe PROMIX phase 2 trial enrolled patients with locally advanced HER2- BC to receive six cycles of epirubicin and docetaxel, plus bevacizumab during cycles 3-6. Patients underwent tumor biopsies at baseline and after cycle 2 for GE profiling using DNA microarrays and TIL enumeration according to standard guidelines. Since pathologic complete remission (pCR) is relatively rare in HR+ BC, we also associated an immune gene module score (IMS) and TIL counts with the non-dichotomous variable of decrease in tumor size.ResultsOf the 150 enrolled patients, n = 113 were HR+. For n = 71, both TIL and GE data were available at baseline, while for n = 78 and n = 49 patients longitudinal TIL and GE data at baseline and cycle 2 were available, respectively. At baseline, on both univariate (OR = 2.29, P = 0.037) and multivariate analysis (OR = 2.35, P = 0.044) IMS was associated with pCR, while its association with tumor shrinkage was only apparent on univariate (P = 0.047) and not multivariate analysis (P = 0.061). TIL infiltration >50% (n = 9) was associated with neither pCR (OR = 1.812, P = 0.61) nor tumor shrinkage (P = 0.99). However, decreases in TIL counts in cycle 2 compared with baseline were associated with lesser decreases in tumor size (P = 0.043 for univariate and P = 0.044 for multivariate analysis).
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| 6. |
- Saenz Mendez, Patricia, et al.
(författare)
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Theoretical study of the structure of neutral, radical and anionic monoperoxo carbonic acid
- 2009
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Ingår i: Journal of Molecular Structure. - : Elsevier. - 0166-1280. ; 913:1-3, s. 131-138
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Tidskriftsartikel (refereegranskat)abstract
- Bicarbonate ion reacts with aqueous hydrogen peroxide, yielding monoperoxocarbonate (HCO4-, PCA-). This species is a better oxidizing agent than hydrogen peroxide itself and has been shown to lead to double bond epoxidation of alkenes under mild conditions. The structure of this anion as well as that of the parent monoperoxocarbonic acid (H2CO4, HPCA) are not known experimentally. The structures of the neutral, anionic and radical species derived from H2CO4 are reported in this paper employing DFT and MP2 methods, both in gas phase and simulating the bulk water solvent using the PCM method. Several conformers are found, of which the most stable one in gas phase has a planar, hydrogen-bonded structure similar to the one observed for peroxyformic acid (PFA). However, optimization of this structure in the bulk solvent leads to a non-planar conformation with a gauche disposition of the bonds in the COOH group. It is furthermore shown that the barriers separating the conformers are much smaller in solution, thus allowing easy interconversion.
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