mmgbsa

There are 0 repository 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.
gmx mmpbsa mmgbsa gromacs ambertools energy-calculations gmx-mmpbsa gmx-mmgbsa
Language:Python 185
IFMlab / ChemFlow
Computational Chemistry Workflows
computational-chemistry computational-science docking scoring-functions workflow mmpbsa mmgbsa middleware
Language:Python 49
XiaohuaZhangLLNL / conveyorlc
A pipeline to do virtual screening
docking-calculation mmgbsa virtual-screening
Language:C++ 10
gf712 / MMGBSA
Some code to extract data from Amber 15 MMGBSA.py output
python plot mmgbsa mmpbsa
Language:Python 3
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
biotechnology molecular-dynamics molecular-dynamics-simulation free-energy-perturbation mmgbsa kinases kinase-activity-predictions kinase-inhibitors drug-discovery drug-repurposing drug-resistance drug-protein-interactions
3
weinsteinlab / mmgbsa
mmgbsa analysis
Language:Rich Text Format 3
xBFreEnergy / xBFreEnergy.github.io
ambertools bfe binding-free-energy delphi gb gmx-mmpbsa mmgbsa mmpbsa pb rism
1
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
amber ambertools charmm energy-calculations gmx-mmgbsa gmx-mmpbsa gromacs md-simulations mmgbsa mmpbsa namd
Language:Python 0