GTC Silicon Valley-2019 ID:S9658:Amber18: An Enhanced Molecular Simulations Program for Studying Biopolymers and Dissecting Ligand Binding Energies
David Cerutti(Rutgers, the State University),Taisung Lee(Rutgers, the State University)
We'll discuss advanced implementations of molecular dynamics for studying the motions of biochemical systems and dissecting free energies in drug binding and molecular recognition. Attendees should have basic knowledge of CUDA. We'll focus on strategies for parallelism based on the computer science of how graphics cards operate. We'll also talk about the results for applications in pharmaceutical and academic computational biology.