mmgbsa

There are 8 repositories under mmgbsa topic.

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.
Language:Python224 9 46965
IFMlab/ChemFlow
Computational Chemistry Workflows
Language:Python52 1 474
XiaohuaZhangLLNL/conveyorlc
A pipeline to do virtual screening
Language:C++10 3 44
gf712/MMGBSA
Some code to extract data from Amber 15 MMGBSA.py output
Language:Python4 3 04
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
3 2 00
weinsteinlab/mmgbsa
Language:Rich Text Format3 0 10
xBFreEnergy/xBFreEnergy.github.io
1 1 00
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
Language:Python0 2 01