Accurate prediction of protein pKa with representation learning

Different run and analysis scripts as described in the research guides.

Tools for estimating and analyzing Markov state models

🚂 Python API for Emma's Markov Model Algorithms 🚂

Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.

Python implementation of Dynamical Network Analysis

A library that enables code interoperability via the MolSSI Driver Interface.

Tinker: Software Tools for Molecular Design