Analysis of metadynamics simulations by metadynminer.py
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14610%2F24%3A00137666" target="_blank" >RIV/00216224:14610/24:00137666 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22330/24:43930048
Result on the web
<a href="https://doi.org/10.1093/bioinformatics/btae614" target="_blank" >https://doi.org/10.1093/bioinformatics/btae614</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1093/bioinformatics/btae614" target="_blank" >10.1093/bioinformatics/btae614</a>
Alternative languages
Result language
angličtina
Original language name
Analysis of metadynamics simulations by metadynminer.py
Original language description
Motivation: Molecular dynamics simulation is very useful but computationally demanding method of studying dynamics of biomolecular systems. Many enhanced sampling methods were developed in order to obtain the desired results in available computational time. Metadynamics and its variants are common enhanced sampling methods used for this purpose. Metadynamics simulations allow the user to gather large amounts of data, which have to be analyzed to elucidate the properties of the studied system. Results: Here, we present metadynminer.py, a Python package that allows easy and user-friendly analysis and visualization of the results obtained from metadynamics simulations. The built-in functions automate frequent tasks and make the package easy to use for new users, while its many customization options and object-oriented nature allow for integration into specialized data analysis workflows by more advanced users.
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
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Bioinformatics
ISSN
1367-4803
e-ISSN
1460-2059
Volume of the periodical
40
Issue of the periodical within the volume
10
Country of publishing house
GB - UNITED KINGDOM
Number of pages
4
Pages from-to
1-4
UT code for WoS article
001343040600001
EID of the result in the Scopus database
2-s2.0-85207984430