Altruistic Metadynamics: Multisystem Biased Simulation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F16%3A43901896" target="_blank" >RIV/60461373:22330/16:43901896 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcb.6b00087" target="_blank" >http://dx.doi.org/10.1021/acs.jpcb.6b00087</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcb.6b00087" target="_blank" >10.1021/acs.jpcb.6b00087</a>
Alternative languages
Result language
angličtina
Original language name
Altruistic Metadynamics: Multisystem Biased Simulation
Original language description
We present a new simple extension of multiple walker metadynamics which makes it possible to simulate simultaneously multiple different molecular systems and to predict their free energy surfaces, named Altruistic metadynamics. Similarly to basic metadynamics, it uses a bias potential in the form of hills summed over the simulation. Each system adds a big hill to its "own" bias potential and smaller hills to bias potentials of other systems, hence, each system enhances sampling of other systems. This makes it possible to achieve either faster reaching of the stationary point or higher accuracy of the calculated free energy surfaces. This should be efficient in modeling of series of chemically similar systems, for example, in computational drug screening by metadynamics. The method was tested on model energy surfaces, alanine dipeptide modeled in different force fields and monosaccharides of D-hexopyranose series.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CE - Biochemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
120
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
2209-2215
UT code for WoS article
000372042000015
EID of the result in the Scopus database
2-s2.0-84961166971