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J Phys Chem B. 2005 Apr 14;109(14):6479-84.

Coarse master equation from Bayesian analysis of replica molecular dynamics simulations.

Author information

1
Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544, USA.

Abstract

We use Bayesian inference to derive the rate coefficients of a coarse master equation from molecular dynamics simulations. Results from multiple short simulation trajectories are used to estimate propagators. A likelihood function constructed as a product of the propagators provides a posterior distribution of the free coefficients in the rate matrix determining the Markovian master equation. Extensions to non-Markovian dynamics are discussed, using the trajectory "paths" as observations. The Markovian approach is illustrated for the filling and emptying transitions of short carbon nanotubes dissolved in water. We show that accurate thermodynamic and kinetic properties, such as free energy surfaces and kinetic rate coefficients, can be computed from coarse master equations obtained through Bayesian inference.

PMID:
16851726
DOI:
10.1021/jp046448u
[Indexed for MEDLINE]

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