MOLECULAR SIMULATIONS

Two common computer rooms with high-end graphics computers, scanners, and laser printers are available in the laboratory. In addition, an Origin PC Genesis computer with NVIDIA GeForce GTX  1080 graphic cards is available for chemical energy calculations that involve quantum mechanics calculations (ab initio, density functional theory (DFT), and dynamical cluster approximation) and molecular mechanics calculations (molecular dynamics, simulations, and protein-protein interaction), machine learning and artificial intelligence predictions. Full-Time support staff maintains these systems and provides user support.