mmgbsa 开源项目推荐（14 个）

Valdes-Tresanco-MS /gmx_MMPBSA

gmx_MMPBSA 是一个基于 AMBER 的 MMPBSA.py 的新工具，旨在使用 GROMACS 文件执行终态自由能计算。

IFMlab /ChemFlow

Computational Chemistry Workflows

XiaohuaZhangLLNL /conveyorlc

A pipeline to do virtual screening

kehauser /Predicting-resistance-of-clinical-Abl-mutations-to-targeted-kinase-inhibitors-using-FEP

Data and analysis scripts used in Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

gf712 /MMGBSA

Some code to extract data from Amber 15 MMGBSA.py output

weinsteinlab /mmgbsa

该项目在 GitHub 上没有填写描述

xBFreEnergy /xBFreE

xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs

xBFreEnergy /xBFreEnergy.github.io

该项目在 GitHub 上没有填写描述

anandsahuofficial /tbxt-hit-id

Multi-signal computational pipeline for TBXT G177D (Brachyury), chordoma's master regulator. TBXT Hackathon 2026.

ranjan-kumar-biophys /tyk2-docking-md-mmgbsa

Does MD + MM/GBSA rank TYK2 inhibitors better than docking? Open-source benchmark: Vina docking, GROMACS replica MD, gmx_MMPBSA, vs experiment.

Aayush-ob /GPR55-Antagonist-Discovery

Thesis-derived GPR55 computational screening research files, corrected selected trajectory analyses and an unpublished manuscript with explicit limitations.

Aayush-ob /InlH-1H6u-Inhibitor-Discovery

Companion data and code for the published Internalin H computational screening study, with retained source outputs and an explicit published/source discrepancy.

129namworkkk /gromacs-md-protocols

Reproducible GROMACS 2023.3 (CUDA) workflows for protein–protein complexes and protein–ligand systems. Includes ready-to-use .mdp files, step-by-step guides, APO vs HOLO analysis (RMSD, RMSF, Rg, SASA, BSA, H-bonds), MM/GBSA with gmx_MMPBSA, and a Python plotting script for publication-ready figures.

Menzisk /ANT-MDS-Analysis

Conformational dynamics, dPCA, K-Means, FEL, DCCM, MMGBSA & virtual screening analysis of AMR enzyme ANT(3″)-Ia from A. baumannii and S. aureus | Python · MDAnalysis · Schrödinger · Scikit-learn · Amber