Bo Li, UC San Diego: Ligand-receptor binding and unbinding are fundamental molecular processes, whereas water fluctuations impact strongly their thermodynamics and kinetics. We develop a variational implicit-solvent model (VISM) and a fast binary level-set method to calculate the potential of mean force and the molecule-water…
Chi-Wang Shu, Division of Applied Mathematics, Brown University
In scientific and engineering computing, we encounter time-dependent partial differential equations (PDEs) frequently. When designing high order schemes for solving these time-dependent PDEs, we often first develop semi-discrete schemes paying attention only to…