Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F22%3A43924555" target="_blank" >RIV/60461373:22330/22:43924555 - isvavai.cz</a>
Result on the web
<a href="https://journal.r-project.org/articles/RJ-2022-057/" target="_blank" >https://journal.r-project.org/articles/RJ-2022-057/</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.32614/RJ-2022-057" target="_blank" >10.32614/RJ-2022-057</a>
Alternative languages
Result language
angličtina
Original language name
Analysis of the Results of Metadynamics Simulations by metadynminer and metadynminer3d
Original language description
Molecular simulations solve the equation of motion of molecular systems, making the 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have great potential in drug discovery because they can realistically model the structures of protein molecules targeted by drugs, as well as the process of binding of a potential drug to its molecular target. However, routine application of biomolecular simulations is hampered by the very high computational costs of this method. Several methods have been developed to address this problem. One of them, metadynamics, disfavors states of the simulated system that have been already visited and thus forces the system to explore new states. Here we present the package metadynminer and metadynminer3d to analyze and visualize results from metadynamics, in particular those produced by a popular metadynamics package Plumed.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
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
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
R Journal
ISSN
2073-4859
e-ISSN
2073-4859
Volume of the periodical
14
Issue of the periodical within the volume
3
Country of publishing house
AT - AUSTRIA
Number of pages
13
Pages from-to
46-58
UT code for WoS article
000925974100005
EID of the result in the Scopus database
2-s2.0-85147713977