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