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Using novel variable transformations to enhance conformational sampling in molecular dynamics.

Zhongwei Zhu·Mark E Tuckerman·Shane O Samuelson·Glenn J Martyna
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Abstract

One of the computational "grand challenges" is to develop methodology capable of sampling conformational equilibria in systems with rough energy landscapes. Here, a significant step forward is made by combining molecular dynamics with a novel variable transformation designed to enhance sampling by reducing barriers without introducing bias and, thus, to preserve, perfectly, equilibrium properties.

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Models, ChemicalMolecular ConformationThermodynamicsJournal ArticleResearch Support, Non-U.S. Gov'tResearch Support, U.S. Gov't, Non-P.H.S.

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Zhongwei Zhu, Mark E Tuckerman, Shane O Samuelson, Glenn J Martyna. 2002-02-25. Using novel variable transformations to enhance conformational sampling in molecular dynamics.. https://doi.org/10.1103/physrevlett.88.100201

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