Sampling Enhancement and Free Energy Prediction by Flying Gaussian Method

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F16%3A43901894" target="_blank" >RIV/60461373:22330/16:43901894 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jctc.6b00551" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.6b00551</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jctc.6b00551" target="_blank" >10.1021/acs.jctc.6b00551</a>

Result language
angličtina
Original language name
Sampling Enhancement and Free Energy Prediction by Flying Gaussian Method
Original language description
We present a novel sampling enhancement and free energy prediction technique based on parallel simulation of the studied system with a shared bias potential. This history-independent bias potential is defined using selected degrees of freedom (collective variables). Each parallel walker of the system bears a single Gaussian shaped bias potential centered in current values of collective variables. Sampling enhancement is achieved by concentration of multiple walkers in certain free energy minimum. The method was successfully demonstrated on selected molecular systems, and presumed advantages over methods based on a history-dependent bias potential are discussed.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
—

Project
<a href="/en/project/GA15-17269S" target="_blank" >GA15-17269S: Enhanced Sampling Simulations for Complex Systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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