entity-trajectory

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Detect and characterize binding pockets from molecular simulations.

WebGL protein viewer

Solvation Structure and Thermodynamic Mapping

A pocket volume analyzer for use in protein modeling.

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Public development project of the LAMMPS MD software package

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Differentiable, Hardware Accelerated, Molecular Dynamics

PyRod - Tracing water molecules in molecular dynamics simulations

🏗️ Statistical models for biomolecular dynamics 🏗️

MD pharmacophores and virtual screening

An open library for the analysis of molecular dynamics trajectories

MDAnalysis is a Python library to analyze molecular dynamics simulations.

A comprehensive macromolecular library

🚂 Python API for Emma's Markov Model Algorithms 🚂

Dynamic pharmacophore modeling of molecular interactions

Fast and All atom Protein-Ligand Interaction Profiler

Powerful, efficient particle trajectory analysis in scientific Python.

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation