Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints.

ABSTRACT: Residual dipolar couplings (RDCs) and other residual anisotropic NMR parameters provide valuable structural information of high quality and quantity, bringing detailed structural models of flexible molecules in solution in reach. The corresponding data interpretation so far is directly or indirectly based on the concept of a molecular alignment tensor, which, however, is ill-defined for flexible molecules. The concept is typically applied to a single or a small set of lowest energy structures, ignoring the effect of vibrational averaging. Here, we introduce an entirely different approach based on time averaged molecular dynamics with dipolar couplings as tensorial orientational restraints that can be used to solve structural problems in molecules of any size without the need of introducing

SUBMITTER: Tzvetkova P 

PROVIDER: S-EPMC6849632 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature