Ontology highlight
ABSTRACT:
SUBMITTER: Lei H
PROVIDER: S-EPMC1829241 | biostudies-literature | 2007 Mar
REPOSITORIES: biostudies-literature
Lei Hongxing H Wu Chun C Liu Haiguang H Duan Yong Y
Proceedings of the National Academy of Sciences of the United States of America 20070312 12
High-accuracy ab initio folding has remained an elusive objective despite decades of effort. To explore the folding landscape of villin headpiece subdomain HP35, we conducted two sets of replica exchange molecular dynamics for 200 ns each and three sets of conventional microsecond-long molecular dynamics simulations, using AMBER FF03 force field and a generalized-Born solvation model. The protein folded consistently to the native state; the lowest C(alpha)-rmsd from the x-ray structure was 0.46 ...[more]