8 results for “topic:mmpbsa”
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
Computational Chemistry Workflows
Some code to extract data from Amber 15 MMGBSA.py output
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".
No description provided.
A linechart scripts only applied to xlsx
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs