The Material and Process Simulation Center (MSC) at Caltech focuses on developing advanced computational methods to predict materials properties, catalysis, and biochemical systems, enabling innovation across industries like nanotechnology, pharmaceuticals, and energy.
| Repository | Description | Version/License |
|---|---|---|
| DarwinDock | DarwinDock is software for automated small molecule docking to predict protein-ligand binding modes. It employs an efficient sampling and hierarchical scoring workflow, primarily designed for virtual ligand screening (VLS). | (Closed Source) |
| screampp | SCREAM++ is an enhanced software package for automated protein side-chain placement. It predicts accurate side-chain conformations using rotamer libraries and a flat-bottom potential strategy, now re-engineered for improved modularity and modern Rust practices, replacing the previous C++ implementation. |   |
| dreid-typer | A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals. |   |
| cheq | A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system. |   |
| bio-forge | A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifies topologies to forge simulation-ready structures. |   |
| scream-docker | A portable Docker environment for running the original, legacy SCREAM (Side-Chain Rotamer Excitation Analysis Method) software on modern Linux systems. |  |
| GEnsemble | A tool for predicting transmembrane regions and assembling membrane protein structures. (Archived) | (Closed Source) |
| site | The website for the MSC. |  |
