Developing Novel Simulation Techniques and Theoretical Models

We make extensive use of enhanced sampling techniques (both configurational and path sampling techniques), in conjunction with explicit-solvent molecular dynamics simulations, and when necessary, we develop new simulations techniques. We also develop highly efficient coarse-grained theoretical models to study phenomena characterized by large length scales and/or long time scales. An example of a technique that we frequently use and improve upon is the INDUS (INDirect Umbrella Sampling) method, which has been used extensively (by us and others) to characterize the free energetics of solvent density fluctuations in the bulk and near diverse surfaces.