Molecular Orbital PACkage

Simple protein-ligand complex simulation with OpenMM

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

Open source code for AlphaFold.

Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile

Data set of protein-ligand complexes with reliable experimental structures and affinities

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

Implementation of Alphafold 3 in Pytorch

open source code for Tencent tFold

🧙‍♂️ ImageMagick 7

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

Semiempirical Extended Tight-Binding Program Package

Space Group Informed Transformer for Crystalline Materials Generation

ScanTailor Advanced is the version that merges the features of the ScanTailor Featured and ScanTailor Enhanced versions, brings new ones and fixes.

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

The official sources for the RDKit library

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

Machine learning for physicists

md++ code

Graph deep learning library for materials

GFPGAN aims at developing Practical Algorithms for Real-world Face Restoration.

Visual Studio Code

Tools for updating old Fortran programs (written in Python)

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Paper list for equivariant neural network