Toolbox for molecular animations in Blender, powered by Geometry Nodes.
PyRod - Tracing water molecules in molecular dynamics simulations
End-To-End Molecular Dynamics (MD) Engine using PyTorch
MD pharmacophores and virtual screening
Solvation Structure and Thermodynamic Mapping
🏗️ Statistical models for biomolecular dynamics 🏗️
A pocket volume analyzer for use in protein modeling.
Public development project of the LAMMPS MD software package
WebGL protein viewer
Detect and characterize binding pockets from molecular simulations.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Differentiable, Hardware Accelerated, Molecular Dynamics
🚂 Python API for Emma's Markov Model Algorithms 🚂
A comprehensive macromolecular library
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
MDAnalysis is a Python library to analyze molecular dynamics simulations.
An open library for the analysis of molecular dynamics trajectories
Dynamic pharmacophore modeling of molecular interactions
Fast and All atom Protein-Ligand Interaction Profiler
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