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

Sebastien Morin; Troels Emtekær Linnet; Mathilde Lescanne; Paul Schanda; Gary S. Thompson; Martin Tollinger; Kaare Teilum; Stephane  Gagne; Dominique Marion; Christian Griesinger; Martin Blackledge; Edward J. d’Auvergne

doi:10.1093/bioinformatics/btu166

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

Sebastien Morin, Troels Emtekær Linnet, Mathilde Lescanne, Paul Schanda, Gary S. Thompson, Martin Tollinger, Kaare Teilum, Stephane Gagne, Dominique Marion, Christian Griesinger, Martin Blackledge, Edward J. d’Auvergne

27 Citations (Scopus)

3005 Downloads (Pure)

Abstract

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 graphical user interface (GUI), is designed to simplify the analysis of dispersion data for NMR spectroscopists. Decreases in optimization time are granted by parallelization 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 and implementation: The software relax is written in Python with C modules and is released under the GPLv3+ license. Source code and precompiled binaries for all major operating systems are available from http://www.nmr-relax.com.

Original language	English
Journal	Bioinformatics
Volume	30
Issue number	15
Pages (from-to)	2219-2220
Number of pages	2
ISSN	1367-4803
DOIs	https://doi.org/10.1093/bioinformatics/btu166
Publication status	Published - 1 Aug 2014

Keywords

Faculty of Science

Access to Document

10.1093/bioinformatics/btu166

relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion dataSubmitted manuscript, 69.1 KB

Cite this

@article{bd246ebdbe814bfba145dfd97c11d269,

title = "relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data",

abstract = "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 graphical user interface (GUI), is designed to simplify the analysis of dispersion data for NMR spectroscopists. Decreases in optimization time are granted by parallelization 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 and implementation: The software relax is written in Python with C modules and is released under the GPLv3+ license. Source code and precompiled binaries for all major operating systems are available from http://www.nmr-relax.com.",

keywords = "Faculty of Science",

author = "Sebastien Morin and Linnet, {Troels Emtek{\ae}r} and Mathilde Lescanne and Paul Schanda and Thompson, {Gary S.} and Martin Tollinger and Kaare Teilum and Stephane Gagne and Dominique Marion and Christian Griesinger and Martin Blackledge and d{\textquoteright}Auvergne, {Edward J.}",

year = "2014",

month = aug,

day = "1",

doi = "10.1093/bioinformatics/btu166",

language = "English",

volume = "30",

pages = "2219--2220",

journal = "Bioinformatics",

issn = "1367-4803",

publisher = "Oxford University Press",

number = "15",

}

TY - JOUR

T1 - relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data

AU - Morin, Sebastien

AU - Linnet, Troels Emtekær

AU - Lescanne, Mathilde

AU - Schanda, Paul

AU - Thompson, Gary S.

AU - Tollinger, Martin

AU - Teilum, Kaare

AU - Gagne, Stephane

AU - Marion, Dominique

AU - Griesinger, Christian

AU - Blackledge, Martin

AU - d’Auvergne, Edward J.

PY - 2014/8/1

Y1 - 2014/8/1

N2 - 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 graphical user interface (GUI), is designed to simplify the analysis of dispersion data for NMR spectroscopists. Decreases in optimization time are granted by parallelization 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 and implementation: The software relax is written in Python with C modules and is released under the GPLv3+ license. Source code and precompiled binaries for all major operating systems are available from http://www.nmr-relax.com.

AB - 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 graphical user interface (GUI), is designed to simplify the analysis of dispersion data for NMR spectroscopists. Decreases in optimization time are granted by parallelization 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 and implementation: The software relax is written in Python with C modules and is released under the GPLv3+ license. Source code and precompiled binaries for all major operating systems are available from http://www.nmr-relax.com.

KW - Faculty of Science

U2 - 10.1093/bioinformatics/btu166

DO - 10.1093/bioinformatics/btu166

M3 - Journal article

C2 - 24764461

SN - 1367-4803

VL - 30

SP - 2219

EP - 2220

JO - Bioinformatics

JF - Bioinformatics

IS - 15

ER -

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

Abstract

Keywords

Access to Document

Fingerprint

Cite this