Giters
deGrootLab

deGrootLab

Geek Repo

Github PK Tool:Github PK Tool

deGrootLab's repositories

pmx

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

Language:PythonLicense:LGPL-3.0Stargazers:128Issues:16Issues:27

rel_ddG_MerckDataSet_JCIM

Relative free energy calculation data for the Merck protein-ligand set

Stargazers:7Issues:2Issues:1

abs_dG_paper_ChemScience2021

structures and data for https://doi.org/10.1039/D1SC03472C

Language:C++Stargazers:6Issues:0Issues:0

icolos_pmx_paper_2022

Stargazers:4Issues:3Issues:1

KPerm

Analysis of permeation cycles in MD simulations of potassium channels

Language:PythonLicense:GPL-3.0Stargazers:1Issues:0Issues:0

active_learning_JCTC2022

Fata from the alchemy+ML paper in JCTC 2022

Language:Jupyter NotebookStargazers:0Issues:0Issues:0

pka_coupling_2024

data for the paper on resolving pKa of coupled residues, JCC, 2024

Language:Jupyter NotebookStargazers:0Issues:0Issues:0

pka_prediction_2023

data for https://doi.org/10.1021/acs.jctc.3c00721

Stargazers:0Issues:0Issues:0

pmx-feedstock

A conda-smithy repository for pmx.

Language:ShellLicense:BSD-3-ClauseStargazers:0Issues:0Issues:0