Combining experimental and simulation data of molecular processes via augmented Markov models.

ABSTRACT: Accurate mechanistic description of structural changes in biomolecules is an increasingly important topic in structural and chemical biology. Markov models have emerged as a powerful way to approximate the molecular kinetics of large biomolecules while keeping full structural resolution in a divide-and-conquer fashion. However, the accuracy of these models is limited by that of the force fields used to generate the underlying molecular dynamics (MD) simulation data. Whereas the quality of classical MD force fields has improved significantly in recent years, remaining errors in the Boltzmann weights are still on the order of a few [Formula: see text], which may lead to significant discrepancies when comparing to experimentally measured rates or state populations. Here we take the view that

SUBMITTER: Olsson S 

PROVIDER: S-EPMC5547628 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature