• relax: the analysis of biomole...

Treffer: relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data

Title:
relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data
Authors:
Morin, Sébastien, Linnet, Troels, E., Lescanne, Mathilde, Schanda, Paul, Thompson, Gary, S., Tollinger, Martin, Teilum, Kaare, Gagné, Stephane, Marion, Dominique, Griesinger, Christian, Blackledge, Martin, d'Auvergne, Edward, J.
Contributors:
Université Laval Québec (ULaval), University of Copenhagen = Københavns Universitet (UCPH), Institut de biologie structurale (IBS - UMR 5075), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes 2016-2019 (UGA 2016-2019 )-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Astbury Centre for Structural Molecular Biology, University of Leeds, Leopold Franzens Universität Innsbruck - University of Innsbruck, Max Planck Institute for Biophysical Chemistry (MPI-BPC), Max-Planck-Gesellschaft
Source:
ISSN: 1175-5636 ; Applied Bioinformatics ; https://hal.science/hal-01093687 ; Applied Bioinformatics, 2014, 30 (15), pp.2219 - 2220. ⟨10.1093/bioinformatics/btu166⟩.
Publisher Information:
CCSD
Adis
Publication Year:
2014
Collection:
Université Grenoble Alpes: HAL
Subject Terms:
Computer Graphics, User-Computer Interface, Kinetics Nuclear Magnetic Resonance, Biomolecular, Software, Statistics as Topic, Thermodynamics, [INFO]Computer Science [cs], [SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Structural Biology [q-bio.BM]
Document Type:
Fachzeitschrift article in journal/newspaper
Language:
English
Relation:
info:eu-repo/semantics/altIdentifier/pmid/24764461; PUBMED: 24764461; PUBMEDCENTRAL: PMC4103588
DOI:
10.1093/bioinformatics/btu166
Availability:
https://hal.science/hal-01093687
https://hal.science/hal-01093687v1/document
https://hal.science/hal-01093687v1/file/Morin%20et%20al._Bioinformatics_2014.pdf
https://doi.org/10.1093/bioinformatics/btu166
Rights:
info:eu-repo/semantics/OpenAccess
Accession Number:
edsbas.DC37FC6E
Database:
BASE

Weitere Informationen

International audience ; Nuclear Magnetic Resonance (NMR) is a powerful tool for observing the motion of biomolecules at the atomic level. One technique, the analysis of relaxation dispersion phenomenon, is highly suited for studying the kinetics and thermodynamics of biological processes. Built on top of the relax computational environment for NMR dynamics is a new dispersion analysis designed to be comprehensive, accurate and easy to use. The software supports more models, both numeric and analytic, than current solutions. An automated protocol, available for scripting and driving the GUI, is designed to simplify the analysis of dispersion data for NMR spectroscopists. Decreases in optimisation time are granted by parallelisation for running on computer clusters and by skipping an initial grid search by using parameters from one solution as the starting point for another – using analytic model results for the numeric models, taking advantage of model nesting, and using averaged non-clustered results for the clustered analysis. Availability: The software relax is written in Python with C modules and is released under the GPLv3+ licence. Source code and precompiled binaries for all major operating systems are available from http://www.nmr-relax.com.