mmpbsa 开源项目推荐（11 个）

Valdes-Tresanco-MS /gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

ale94mleon /BindFlow

A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

IFMlab /ChemFlow

Computational Chemistry Workflows

gf712 /MMGBSA

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

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

X-INside /HyHOH

Official implementation of article "Including explicitly treated interfacial water molecules improved the free energy calculation for the binding of SARS-CoV-2 spike RBD and antibodies".

sjl-openmywork /DockDyn

Config files for my GitHub profile.

xBFreEnergy /xBFreEnergy.github.io

该项目在 GitHub 上没有填写描述

QDcvd /MmpbsaLineChart

A linechart scripts only applied to xlsx

lmmuefs /gmmpbsa_plot

Interactive Python script for MM/PBSA plots from g_mmpbsa (GROMOS) output.

pcc402-art /project-lch

Two-stage virtual screening + 100 ns MD identifying nilotinib and alectinib as complementary BRAF V600E repurposing candidates for Langerhans cell histiocytosis