HeroMDAnalysis: an automagical tool for GROMACS-based molecular dynamics simulation analysis.
Future Med Chem
; 13(5): 447-456, 2021 03.
Article
em En
| MEDLINE
| ID: mdl-33496197
ABSTRACT
Background & objective:
Molecular dynamics simulations (MDS) using GROMACS are among the commonly used computational experiments in the area of molecular biology and drug discovery. This article presents a project called HeroMDAnalysis, an automagical tool to analyze the GROMACS-based MDS trajectories and generate plots as high-quality images for various parameters. Materials &methods:
The tool was built using bash shell programming, and graphical user interface was built using Zenity engine. Results &conclusion:
This tool offers a simple, semiautomated, and relatively fast framework for what was previously a complex, manual, time-consuming and error-prone task, presenting a useful method for biochemists and synthetic chemists with no prior experience of the command line interface.Palavras-chave
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article