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1702 Publications visible to you, out of a total of 1702
Novel multivariate quantile mapping methods for ensemble post-processing of medium-range forecasts

Abstract

Not specified

Authors: Kirien Whan, Jakob Zscheischler, Alexander I. Jordan, Johanna F. Ziegel

Date Published: 1st Jun 2021

Publication Type: Journal

Efficient Memory Management in Likelihood-based Phylogenetic Placement

Abstract

Not specified

Authors: Pierre Barbera, Alexandros Stamatakis

Date Published: 1st Jun 2021

Publication Type: Proceedings

Facilitating Study and Item Level Browsing for Clinical and Epidemiological COVID-19 Studies.

Abstract (Expand)

COVID-19 poses a major challenge to individuals and societies around the world. Yet, it is difficult to obtain a good overview of studies across different medical fields of research such as clinical … trials, epidemiology, and public health. Here, we describe a consensus metadata model to facilitate structured searches of COVID-19 studies and resources along with its implementation in three linked complementary web-based platforms. A relational database serves as central study metadata hub that secures compatibilities with common trials registries (e.g. ICTRP and standards like HL7 FHIR, CDISC ODM, and DataCite). The Central Search Hub was developed as a single-page application, the other two components with additional frontends are based on the SEEK platform and MICA, respectively. These platforms have different features concerning cohort browsing, item browsing, and access to documents and other study resources to meet divergent user needs. By this we want to promote transparent and harmonized COVID-19 research.

Authors: C. O. Schmidt, J. Darms, A. Shutsko, M. Lobe, R. Nagrani, B. Seifert, B. Lindstadt, M. Golebiewski, S. Koleva, T. Bender, C. R. Bauer, U. Sax, X. Hu, M. Lieser, V. Junker, S. Klopfenstein, A. Zeleke, D. Waltemath, I. Pigeot, J. Fluck

Date Published: 27th May 2021

Publication Type: Journal

Simulation of the Positive Inotropic Peptide S100A1ct in Aqueous Environment by Gaussian Accelerated Molecular Dynamics

Abstract

Not specified

Authors: Manuel Glaser, Neil J. Bruce, Sungho Bosco Han, Rebecca C. Wade

Date Published: 13th May 2021

Publication Type: Journal

Spatial Effect on Separatrix of Two-Cell System and Parameter Sensitivity Analysis

Abstract

Not specified

Authors: Chen Song, Jonas Roller, Ana Victoria Ponce-Bobadilla, Nicolas Palacio-Escat, Julio Saez-Rodriguez, Vincent Heuveline

Date Published: 11th May 2021

Publication Type: Unpublished

How multisite phosphorylation impacts the conformations of intrinsically disordered proteins.

Abstract (Expand)

Phosphorylation of intrinsically disordered proteins (IDPs) can produce changes in structural and dynamical properties and thereby mediate critical biological functions. How phosphorylation effects … intrinsically disordered proteins has been studied for an increasing number of IDPs, but a systematic understanding is still lacking. Here, we compare the collapse propensity of four disordered proteins, Ash1, the C-terminal domain of RNA polymerase (CTD2'), the cytosolic domain of E-Cadherin, and a fragment of the p130Cas, in unphosphorylated and phosphorylated forms using extensive all-atom molecular dynamics (MD) simulations. We find all proteins to show V-shape changes in their collapse propensity upon multi-site phosphorylation according to their initial net charge: phosphorylation expands neutral or overall negatively charged IDPs and shrinks positively charged IDPs. However, force fields including those tailored towards and commonly used for IDPs overestimate these changes. We find quantitative agreement of MD results with SAXS and NMR data for Ash1 and CTD2' only when attenuating protein electrostatic interactions by using a higher salt concentration (e.g. 350 mM), highlighting the overstabilization of salt bridges in current force fields. We show that phosphorylation of IDPs also has a strong impact on the solvation of the protein, a factor that in addition to the actual collapse or expansion of the IDP should be considered when analyzing SAXS data. Compared to the overall mild change in global IDP dimension, the exposure of active sites can change significantly upon phosphorylation, underlining the large susceptibility of IDP ensembles to regulation through post-translational modifications.

Authors: Fan Jin, Frauke Gräter

Date Published: 4th May 2021

Publication Type: Journal

Comparison of Machine Learning Methods for Predicting Employee Absences

Abstract

Not specified

Authors: Alejandra Jayme, Philipp Lösel, Vincent Heuveline

Date Published: 4th May 2021

Publication Type: Unpublished

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