erolic's Stars
federico-fogolari/pdb2entropy
Entropy from PDB conformational ensembles
issararab/CToxPred
Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
sokrypton/af2bind
cbc-univie/transformato
Set up relative free energy calculations using a common scaffold
yakomaxa/PyMOL-Wasm
PyMOL-wasm port's binary and html/javascript code
JingHuangLab/AFEXplorer
3BioCompBio/pyScoMotif
Python tool for the discovery of similar 3D structural motifs across protein structures.
HITS-MCM/gromacs-ramd
Random Acceleration Molecular Dynamics in GROMACS
maabuu/posebusters
Plausibility checks for generated molecule poses.
hutchisonlab/GA-Best-Practices
CueMol/cuemol2
CueMol: Molecular Visualization Framework
julie-forman-kay-lab/IDPConformerGenerator
Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
BioComputingUP/ring-pymol
This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua
bkellerlab/CommonNNClustering
JoaoRodrigues/gmx-tools
Assorted Python Scripts to accompany the gmx analysis tools
choderalab/perses
Experiments with expanded ensembles to explore chemical space
Gressling/examples
Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020
houzl3416/EDLMPPI
BrooksResearchGroup-UM/pyCHARMM-Workshop
pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.
pablo-arantes/making-it-rain
Cloud-based molecular simulations for everyone
alejandrosantanabonilla/pysoftk
Python program for modelling and simulating polymers.
rauscher-lab/LAWS
The algorithm to track crystallographic water sites in MD simulations
DrrDom/pmapper
3D pharmacophore signatures and fingerprints
uibcdf/OpenPharmacophore
An open library to work with pharmacophores.
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
deGrootLab/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
wolberlab/dynophores
Dynamic pharmacophore modeling of molecular interactions
wolberlab/pyrod
PyRod - Tracing water molecules in molecular dynamics simulations
wolberlab/OpenMMDL
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
barth-lab/QUESTS
Quaternary receptor state design for signaling selectivity