Ontology highlight
ABSTRACT:
SUBMITTER: Peng C
PROVIDER: S-EPMC2872262 | biostudies-literature | 2010 May
REPOSITORIES: biostudies-literature
Peng Cheng C Zhang Liqing L Head-Gordon Teresa T
Biophysical journal 20100501 10
We present a novel sampling approach to explore large protein conformational transitions by determining unique substates from instantaneous normal modes calculated from an elastic network model, and applied to a progression of atomistic molecular dynamics snapshots. This unbiased sampling scheme allows us to direct the path sampling between the conformational end states over simulation timescales that are greatly reduced relative to the known experimental timescales. We use adenylate kinase as a ...[more]