Transforming Computing Algorithms and Paradigms in HPC to Enable More Science Out of Our Day-to-Day Simulations
Michela Taufer research group at the University of Delaware is engaged in interdisciplinary research with scientists and engineers in fields such as chemistry, chemical engineering, pharmaceutical sciences, seismology, and mathematics. The group’s mission is to increase scientific discovery by transforming the way scientific applications deploy high performance computing (HPC) including distributed and multi-core systems. Several research vignettes will be presented that show how we have been successful in addressing challenges in science such as classifying protein-ligand binding geometries of billions of ligands in molecular docking in linear time, performing accurate simulations of fully atomistic macromolecular systems at meso-length and time scales, and improving numerical reproducibility and stability of MD simulations on multi-core platforms.
Michela Taufer joined the University of Delaware in 2007 as an assistant professor. She was promoted to associate professor with tenure in 2012. She earned her master’s degrees in Computer Engineering from the University of Padova (Italy) and her doctoral degree in Computer Science from the Swiss Federal Institute of Technology (Switzerland). Taufer completed her postdoctoral studies as a La Jolla Interfaces in Sciences Fellow at the Center for Theoretical Biological Physics (CTBP), at the University of California, San Diego. Taufer’s research focuses on efficient computational algorithms and adaptive scheduling policies for scientific computing on HPC platforms including multi-core, cloud, and volunteer computing.