Toolbox for molecular animations in Blender, powered by Geometry Nodes.
End-To-End Molecular Dynamics (MD) Engine using PyTorch
OpenMM is a toolkit for molecular simulation using high performance GPU code.
WebGL protein viewer
Public development project of the LAMMPS MD software package
A pocket volume analyzer for use in protein modeling.
🏗️ Statistical models for biomolecular dynamics 🏗️
PyRod - Tracing water molecules in molecular dynamics simulations
Detect and characterize binding pockets from molecular simulations.
Differentiable, Hardware Accelerated, Molecular Dynamics
MD pharmacophores and virtual screening
Solvation Structure and Thermodynamic Mapping
Powerful, efficient particle trajectory analysis in scientific Python.
Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
🚂 Python API for Emma's Markov Model Algorithms 🚂
A comprehensive macromolecular library
An open library for the analysis of molecular dynamics trajectories
MDAnalysis is a Python library to analyze molecular dynamics simulations.
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
OpenMM plugin to define forces with neural networks
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