Mapping the Population of Protein Conformational Energy Sub‐States from NMR Dipolar Couplings

Abstract

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 (see picture).