Efficient Sampling of High-Dimensional Free-Energy Landscapes with Parallel Bias Metadynamics

Metadynamics accelerates sampling of molecular dynamics while reconstructing thermodynamic properties of selected descriptors of the system. Its main practical difficulty originates from the compromise between keeping the number of descriptors small for efficiently exploring their multidimensional f...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 11; no. 11; p. 5062
Main Authors:	Pfaendtner, Jim, Bonomi, Massimiliano
Format:	Journal Article
Language:	English
Published:	United States 10.11.2015
Subjects:	Algorithms Models, Biological Molecular Dynamics Simulation Thermodynamics Tryptophan - chemistry
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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