Ontology highlight
ABSTRACT:
SUBMITTER: Best RB
PROVIDER: S-EPMC1100744 | biostudies-literature | 2005 May
REPOSITORIES: biostudies-literature
Best Robert B RB Hummer Gerhard G
Proceedings of the National Academy of Sciences of the United States of America 20050406 19
The molecular mechanism of a reaction in solution is reflected in its transition-state ensemble and transition paths. We use a Bayesian formula relating the equilibrium and transition-path ensembles to identify transition states, rank reaction coordinates, and estimate rate coefficients. We also introduce a variational procedure to optimize reaction coordinates. The theory is illustrated with applications to protein folding and the dipole reorientation of an ordered water chain inside a carbon n ...[more]