protein-simulations

A python package for performing GROMACS simulation ensembles

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

Open-source mechanistic model for ion exchange chromatography

Tools to study LLPS in IDP systems using the OpenMM python API

A Streamlit-based app for post-MD analyses and visualization of GROMACS simulation trajectories.

Interactive, physics-driven 3D simulator of the IP3 receptor: C4 elastic-network modes, De Young-Keizer gating and Ca2+ dynamics, and independent re-derivation of the ip3r_genes findings.