Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics

The free energy calculations of complex chemical and biological systems with molecular dynamics (MD) are inefficient due to multiple local minima separated by high-energy barriers. The minima can be escaped using an enhanced sampling method such as metadynamics, which apply bias (i.e., importance sa...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 13; no. 6; p. 2489
Main Authors:	Galvelis, Raimondas, Sugita, Yuji
Format:	Journal Article
Language:	English
Published:	United States 13.06.2017
Subjects:	Molecular Dynamics Simulation Neural Networks (Computer) Thermodynamics
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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