Synergistic applications of MD and NMR for the study of biological systems.
Modern biological sciences are becoming more and more multidisciplinary. At the same time, theoretical and computational approaches gain in reliability and their field of application widens. In this short paper, we discuss recent advances in the areas of solution nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations that were made possible by the combination of both methods, that is, through their synergistic use. We present the main NMR observables and parameters that can be computed from simulations, and how they are used in a variety of complementary applications, including dynamics studies, model-free analysis, force field validation, and structural studies.
Département de Biochimie, de Microbiologie et Bio-Informatique, Université Laval, Québec City, QC, Canada. olivier.fisette.1@ulaval.ca
Olivier
O
Fisette
Patrick
P
Lagüe
Stéphane
S
Gagné
Sébastien
S
Morin
D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011487:Protein Conformation; D012996:Solutions
D012996:Solutions