Using novel variable transformations to enhance conformational sampling in molecular dynamics.
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.
Zhu
Zhongwei
Z
Department of Chemistry, New York University, New York, New York 10003, USA.
Tuckerman
Mark E
ME
Samuelson
Shane O
SO
Martyna
Glenn J
GJ
D008956:Models, Chemical; D008968:Molecular Conformation; D013816:Thermodynamics