6 results found Sort:

OpenFreeEnergy
openfe OpenFreeEnergy
18
134
mit
8
The Open Free Energy toolkit
biophysics free-energy molecular-dynamics computational-chemistry free-energy-calculations
Created 2022-01-24
2,593 commits to main branch, last one 4 days ago
Electrostatics
pdb2pqr Electrostatics
34
125
other
16
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
chemistry biophysics help-wanted hacktoberfest bioinformatics
Created 2020-06-29
2,413 commits to master branch, last one 8 months ago
Electrostatics
apbs Electrostatics
24
91
other
13
Software for biomolecular electrostatics and solvation calculations
chemistry biophysics help-wanted hacktoberfest bioinformatics
Created 2020-07-03
1,416 commits to main branch, last one 22 days ago
drorlab
pensa drorlab
17
85
mit
13
PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
biophysics biomolecules molecular-dynamics structural-biology
Created 2020-05-22
965 commits to master branch, last one about a month ago
graik
biskit graik
20
54
other
9
A Python platform for Structural Bioinformatics
python biophysics scientific bioinformatics
Created 2016-04-06
1,380 commits to master branch, last one 7 months ago
maxscheurer
pycontact maxscheurer
12
51
gpl-3.0
5
Analysis of non-covalent interactions in MD trajectories
qt5 python toolkit analysis dynamics chemistry biophysics simulation biochemistry interactions bioinformatics molecular-dynamics molecular-structures computational-biology
Created 2016-04-15
512 commits to develop branch, last one about a year ago