Pinned Repositories
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
bccgc4
BioChemCoRe D3R Grand Challenge 4 Team Repository
BFEE2
binding free energy estimator 2
CLoNe
Clustering tool for biomolecular structural ensembles and data in general.
clustering-workshop
Cluster analysis of MD simulation data using RMSD and PCA methods
colvars
Collective variables module for molecular simulation and analysis programs
contact_map
Contact map analysis for biomolecules; based on MDTraj
pycontact
Analysis of non-covalent interactions in MD trajectories
QT
hminu's Repositories
hminu/CLoNe
Clustering tool for biomolecular structural ensembles and data in general.
hminu/pycontact
Analysis of non-covalent interactions in MD trajectories
hminu/QT
hminu/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
hminu/BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
hminu/bccgc4
BioChemCoRe D3R Grand Challenge 4 Team Repository
hminu/BFEE2
binding free energy estimator 2
hminu/clustering-workshop
Cluster analysis of MD simulation data using RMSD and PCA methods
hminu/colvars
Collective variables module for molecular simulation and analysis programs
hminu/contact_map
Contact map analysis for biomolecules; based on MDTraj
hminu/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
hminu/DGMD
Automatic script to perform density guided MD simulations.
hminu/dockingML
A package for MD, Docking and Machine learning drug discovery pipeline
hminu/fesetup-workshop
Workshop that teaches how to use the FESetup package
hminu/git-cheat-sheet
A simple Git cheat sheet
hminu/gmx-tools
Assorted Python Scripts to accompany the gmx analysis tools
hminu/gmx_MMPBSA
gmx_MMPBSA is a new tool aid to perform end-state free energy calculations based on AMBER's MMPBSA.py with GROMACS files.
hminu/gmx_tutorials_livecoms
LiveCoMS GROMACS Tutorials Paper
hminu/InfleCS-free-energy-clustering-tutorial
Python tutorial for estimating and clustering free energy landscapes with InfleCS.
hminu/md-workshop
Workshop that teaches how to set up and analyse molecular dynamics simulations
hminu/papers-idps
Material from papers from KULL centre
hminu/pcc_2e
Online resources for Python Crash Course (Second Edition), from No Starch Press
hminu/pdb-tools
A dependency-free cross-platform swiss army knife for PDB files.
hminu/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
hminu/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
hminu/VFVS
VirtualFlow for Virtual Screening