molclaw-protein-ligand-mmpbsa
OfficialEnd-to-end MM/PBSA workflow for protein-ligand.
Education & Research#molecular-dynamics#protein-ligand#reproducible-workflow#mm-pbsa#mmpbsa#binding-energy
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Protein-ligand MM/PBSA workflows provide an execution-ready, end-to-end pipeline for estimating binding energies with standardized handoffs and optional analysis.
Core Features & Use Cases
- Execution-ready toolchain that connects fix_pdb, prepare_complex, run_mmpbsa, and analyze_mmpbsa to generate energy results.
- Supports configurable MD workflows and post-analysis reports for benchmarking binding energy across multiple ligands and targets.
- Provides deterministic inputs/outputs and artifact tracking to ensure reproducibility.
Quick Start
Run the MolClaw MM/PBSA workflow with a repaired receptor and ligand to generate an MD workspace and energy reports.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
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Please help me install this Skill: Name: molclaw-protein-ligand-mmpbsa Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-protein-ligand-mmpbsa Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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