HeroMDAnalysis: an automagical tool for GROMACS-based molecular dynamics simulation analysis
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...
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| Veröffentlicht in: | Future medicinal chemistry 2021-03, Vol.13 (5), p.447-456 |
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| container_title | Future medicinal chemistry |
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| creator | Rawat, Ravi Kant, Kamal Kumar, Anoop Bhati, Kajal Verma, Saurabh M |
| description | 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.
The tool was built using bash shell programming, and graphical user interface was built using Zenity engine.
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. |
| doi_str_mv | 10.4155/fmc-2020-0191 |
| format | Article |
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The tool was built using bash shell programming, and graphical user interface was built using Zenity engine.
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The tool was built using bash shell programming, and graphical user interface was built using Zenity engine.
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The tool was built using bash shell programming, and graphical user interface was built using Zenity engine.
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.</abstract><cop>England</cop><pub>Newlands Press Ltd</pub><pmid>33496197</pmid><doi>10.4155/fmc-2020-0191</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0001-6510-1046</orcidid><orcidid>https://orcid.org/0000-0001-9005-0113</orcidid></addata></record> |
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| subjects | Bash and Zenity computational tool development graphical user interface/automation GROMACS HeroMDAnalysis molecular dynamic simulation |
| title | HeroMDAnalysis: an automagical tool for GROMACS-based molecular dynamics simulation analysis |
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