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PetaChem, LLC is devoted to enabling quantum chemistry and first principles dynamics for molecular materials and biological molecules. Our focus is speed and we achieve this through redesign of modern algorithms for stream processors like the CUDA enabled GPU architectures from NVIDIA.

Charge Transfer in BPTI

Charge transfer upon solvation of BPTI

Ab initio molecular dynamics simulation (1ps) performed in hours using TeraChem on a desktop.

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