Analysis of metadynamics simulations by metadynminer.py

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22330/24:43930048

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Analysis of metadynamics simulations by metadynminer.py

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Analysis of metadynamics simulations by metadynminer.py

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Bioinformatics

ISSN

1367-4803

e-ISSN

1460-2059

Svazek periodika

40

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

4

Strana od-do

1-4

Kód UT WoS článku

001343040600001

EID výsledku v databázi Scopus

2-s2.0-85207984430