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

ABSTRACT: 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 recognized for its efficiency, accuracy, and extensive range of simulation options. However, the complexity of setting up, running, and analyzing MD simulations for diverse systems often poses a significant challenge, requiring considerable time, effort, and expertise. Here, we introduce CHAPERONg, a tool that automates the GROMACS MD simulation pipelines for protein and protein-ligand systems. CHAPERONg also integrates seamlessly with GROMACS modules and third-party tools to provide c

SUBMITTER: Yekeen AA 

PROVIDER: S-EPMC10579869 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature