Pinned Repositories
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
apbs-pdb2pqr
APBS and PDB2PQR software
BFEE2
binding free energy estimator 2
blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
colvars
Collective variables module for molecular simulation and analysis programs
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
flareplot
Visualization tool for changing networks
FreeSolv
Experimental and calculated small molecule hydration free energies
getcontacts
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
machinelearning
My blogs and code for machine learning. http://cnblogs.com/pinard
VincenzoChen's Repositories
VincenzoChen/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
VincenzoChen/apbs-pdb2pqr
APBS and PDB2PQR software
VincenzoChen/BFEE2
binding free energy estimator 2
VincenzoChen/blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
VincenzoChen/colvars
Collective variables module for molecular simulation and analysis programs
VincenzoChen/dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
VincenzoChen/flareplot
Visualization tool for changing networks
VincenzoChen/FreeSolv
Experimental and calculated small molecule hydration free energies
VincenzoChen/getcontacts
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
VincenzoChen/machinelearning
My blogs and code for machine learning. http://cnblogs.com/pinard
VincenzoChen/MD-IFP
MD trajectory analysis using protein-ligand Interaction Fingerprints
VincenzoChen/msmbuilder
:building_construction: Statistical models for biomolecular dynamics :building_construction:
VincenzoChen/msmexplorer
Data visualizations for biomolecular dynamics
VincenzoChen/oddt
Open Drug Discovery Toolkit
VincenzoChen/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
VincenzoChen/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
VincenzoChen/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
VincenzoChen/PyEMMA
🚂 Python API for Emma's Markov Model Algorithms 🚂
VincenzoChen/TICC
VincenzoChen/TTClust
clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)