Ontology highlight
ABSTRACT:
SUBMITTER: Fenley AT
PROVIDER: S-EPMC3523842 | biostudies-other | 2012 Dec
REPOSITORIES: biostudies-other
Fenley Andrew T AT Muddana Hari S HS Gilson Michael K MK
Proceedings of the National Academy of Sciences of the United States of America 20121113 49
Molecular dynamics simulations of unprecedented duration now can provide new insights into biomolecular mechanisms. Analysis of a 1-ms molecular dynamics simulation of the small protein bovine pancreatic trypsin inhibitor reveals that its main conformations have different thermodynamic profiles and that perturbation of a single geometric variable, such as a torsion angle or interresidue distance, can select for occupancy of one or another conformational state. These results establish the basis f ...[more]