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


METHODS
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.


BACKGROUND
edward@nmr-relax.com.
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, GermanyPROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Sébastien
S
Morin
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Troels E
TE
Linnet
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Mathilde
M
Lescanne
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Paul
P
Schanda
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Gary S
GS
Thompson
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Martin
M
Tollinger
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Kaare
K
Teilum
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Stéphane
S
Gagné
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Dominique
D
Marion
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Christian
C
Griesinger
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Martin
M
Blackledge
PROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, GermanyPROTEO, Université Laval, Québec G1V 0A6, Canada, International AIDS Society HQ, CH-1202 Geneva, Switzerland, Department of Biology, University of Copenhagen, DK-2200 Denmark, Institut de Biologie Structurale, Grenoble F-38027, France, Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, UK, Institute of Organic Chemistry & CMBI, University of Innsbruck, A-6020, Austria and NMR-based Structural Biology, Max Planck Institute for Biophysical Chemistry, D-37077 Göttingen, Germany.
Edward J
EJ
d'Auvergne
D003196:Computer Graphics; D007700:Kinetics; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D012984:Software; D013223:Statistics as Topic / Q000379:methods*; D013816:Thermodynamics; D014584:User-Computer Interface