metalloprotein

Here are 2 public repositories matching this topic...

Yaseenchemist / GROMACS-MD-Automation-and-Schrodinger-Style-Analysis

One-command GROMACS MD (laptop or SLURM GPU) for protein-ligand and apo systems, plus ligand RMSF, PCA/FEL and PCA+protein movie tools.

python hpc molecular-dynamics slurm vmd pca drug-design gromacs mdanalysis md-simulation free-energy-landscape prolif metalloprotein

Updated Oct 2, 2026
Python

Yaseenchemist / Zinc-Metalloprotein-MD-CHARMM36-Pipeline

Star

GROMACS MD for Zn2+ metalloproteins with CHARMM36: auto-detects zinc and ligand, runs on laptop or SLURM GPU, with a metal-coordination analysis tutorial.

zinc molecular-dynamics slurm drug-design gromacs md-simulation charmm36 metalloprotein

Updated Oct 2, 2026
Shell

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