QUELO-G: At Last, Pharma-Relevant QM∕MM MD and FEP with GPU Acceleration Webinar

March 27th, 2024 at 11:00am ET, upcoming webinar: QSimulate QUELO-G: At Last, Pharma-Relevant QM/MM MD and FEP with GPU Acceleration

The use of GPU hardware for performing MD simulations has significantly increased the throughput for classical (MM) MD, and has contributed to the growing interest in relative free energy methods like FEP. Recently, we demonstrated that QM/MM-based FEP (QUELO)--which integrates quantum mechanics with MM--offers significant improvements over classical FEP for many systems. However, due to fundamental difficulties in optimizing QM/MM calculations for a GPU, these calculations have previously been performed using a highly parallelized CPU configuration. With recent implementation breakthroughs, QSimulate has developed QUELO-G, the first GPU-optimized version of QM/MM-FEP. QUELO-G makes QM/MM-FEP possible on GPUs with pharma-relevant throughput.