Ontology highlight
ABSTRACT:
SUBMITTER: Skinner JJ
PROVIDER: S-EPMC4234613 | biostudies-literature | 2014 Nov
REPOSITORIES: biostudies-literature
Skinner John J JJ Yu Wookyung W Gichana Elizabeth K EK Baxa Michael C MC Hinshaw James R JR Freed Karl F KF Sosnick Tobin R TR
Proceedings of the National Academy of Sciences of the United States of America 20141027 45
Long-time molecular dynamics (MD) simulations are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517-520]. These results indicate that modern force fields can reproduce the energy surface near the native structure. To test how well the force fields recapitulate the other regions of the energy surface, MD trajectories for a variant of protein G are compared with data from site-resolved hydrogen exchange ...[more]