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

Foldseek enables fast and sensitive comparisons of large structure sets.

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and…

QUICK: A GPU-enabled ab intio quantum chemistry software package

Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

The pDynamo molecular modeling and simulation program