FPGA-based acceleration of CHARMM-potential minimization

Energy minimization is an important step in molecular modeling, with applications in molecular docking and in mapping binding sites. Minimization involves repeated evaluation of various bonded and non-bonded energies of a protein complex. It is a computationally expensive process, with runtimes typically being many hours on a desktop system. In the current article, we present acceleration of the energy evaluation phase of minimization using Field Programmable Gate Arrays. We project a multiple orders-of-magnitude speed-up over a single CPU core and a factor of 8 speed-up over our previous acceleration using an NVIDIA Tesla 1060 GPU.