Ontology highlight
ABSTRACT:
SUBMITTER: Xia J
PROVIDER: S-EPMC3727231 | biostudies-literature | 2013 Jun
REPOSITORIES: biostudies-literature
The journal of physical chemistry. B 20130528 22
Calculating NMR relaxation effects for proteins with dynamics on multiple time scales generally requires very long trajectories based on conventional molecular dynamics simulations. In this report, we have built Markov state models from multiple MD trajectories and used the resulting MSM to capture the very fast internal motions of the protein within a free energy basin on a time scale up to hundreds of picoseconds and the more than 3 orders of magnitude slower conformational exchange between ma ...[more]