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