Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers.

Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers. Research Abstract Details 

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Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers. Abstract Text:

Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nosé-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nosé-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nosé-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.

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Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of computational chemistry

VOLUME: 29

Page Numbers: 2603-12

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ISSN: 1096-987X

DAY: 30

MONTH: Nov

YEAR: 2008

Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers. Information

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LANGUAGE: eng

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Grant and Affiliation Information for Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers.

AFFILIATION: Institut für Theoretische Physik and Centre for Theoretical Sciences (NTZ), Universität Leipzig, Postfach 100 920, D-04009 Leipzig, Germany.

Country: United States

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MEDLINETA: J Comput Chem

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