NVIDIA Blog: Quantum Mechanics-Enhanced Drug Discovery Using QUELO-G and CUDA Graphs

May 21st, 2024 at 3:30pm ET, NVIDIA blog post: Quantum Mechanics-Enhanced Drug Discovery Using QUELO-G and CUDA Graphs

QSimulate recently announced the launch of QUELO-G, which enables quantum mechanics-based free energy perturbation (FEP) simulation with unprecedented throughput. With 100+ nanoseconds per day per GPU card throughput, these simulations are performed within a few hours. Directly applying quantum mechanics-based simulation to identify new drug molecules will transform computer-aided drug discovery.