PMID: 11909330Mar 23, 2002Paper

Using novel variable transformations to enhance conformational sampling in molecular dynamics

Physical Review Letters
Zhongwei ZhuG J Martyna

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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