Mapping the population of protein confromational energy sub-states from NMR dipolar couplings

Autor: Guerry, Paul, Salmon, Loic, Mollica, Luca, Ortega Roldan, Jose Luis, Markwick, Phineus, Van Nuland, Nico, Mccammon, Andrew, Blackledge, Martin
Přispěvatelé: Structural Biology Brussels, Department of Bio-engineering Sciences
Jazyk: angličtina
Rok vydání: 2013
Předmět:
Popis: Molecular dynamics: A general method for the statistical mechanical description of conformational energy landscapes of proteins in solution is proposed. This method combines NMR residual dipolar couplings (RDCs), sampling of conformational space using accelerated molecular dynamics simulation, and ensemble selection using model-free ensemble interpretation of RDCs.
Databáze: OpenAIRE