Simulate Molecular Dynamics Tools

CP2K

Development

High-performance molecular dynamics and electronic structure simulations for materials science.

OpenMM

Scientific Computing

High-performance, GPU-accelerated molecular dynamics simulation toolkit for biophysical modeling.

NWChem

Computational Chemistry

High-performance computational chemistry for exascale molecular modeling and simulation.

Entos

Development

Accelerating drug discovery through physics-informed machine learning and quantum-accurate molecular simulation.

FHI-aims

Development

All-electron, full-potential electronic structure theory for high-fidelity molecular and materials discovery.

Nimbus Therapeutics

AI in Drug Discovery

Pioneering Structure-Based Drug Discovery via Advanced Computational Physics and ML.