CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses

CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses

Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular studies to investigate the dynamics, energetics, and interactions of a wide range of biological systems at the atomic level. GROMACS is a widely used free and open-source biomolecular MD simulation software reco...

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Bibliographic Details
Main Authors: Abeeb Abiodun Yekeen, Olanrewaju Ayodeji Durojaye, Mukhtar Oluwaseun Idris, Hamdalat Folake Muritala, Rotimi Olusanya Arise
Format: Article
Language:English
Published: Elsevier 2023-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
GROMACS
Umbrella sampling
MD trajectory analysis
Kernel density estimation
Free energy landscape
Online Access:http://www.sciencedirect.com/science/article/pii/S2001037023003367

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http://www.sciencedirect.com/science/article/pii/S2001037023003367

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