Originally published at: https://developer.nvidia.com/blog/open-reproducible-computational-chemistry-python-cuda/
Increasingly, computational chemistry researchers use GPUs to push the boundaries of discovery. This motivated Christopher Cooper, an Instructor at Universidad Técnica Federico Santa María in Chile, to move to a Python-based software stack. Cooper’s recent paper, “Probing protein orientation near charged nanosurfaces for simulation-assisted biosensor design,” was recently accepted in J. Chemical Physics. Brad: Can you talk a…