Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 11, Pages 5062-5067Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00846
Keywords
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Funding
- NSF Award [CBET-1264459]
- University of Washington
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1264459] Funding Source: National Science Foundation
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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 free-energy landscape and biasing all of the slow motions of a process. Here we illustrate on a model system and on the tryptophan-cage miniprotein parallel bias metadynamics, a method that overcomes this issue by simultaneously applying multiple low-dimensional bias potentials.
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