Using Novel Variable Transformations to Enhance Conformational Sampling in Molecular Dynamics
- 25 February 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 88 (10), 100201
- https://doi.org/10.1103/PhysRevLett.88.100201
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.This publication has 30 references indexed in Scilit:
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