The research involves theoretical and computer simulation studies of biomolecular and materials systems. Current research activities span both development of new computational methods and theoretical characterization of proton/hydroxide transport and protein/polymer phase behavior in biomolecular and polymer materials systems at multiple length scales. For example, to probe complex transport phenomena of protons and hydroxides, a reactive model has been developed within the simplicity of the theoretical framework of classical molecular dynamics (MD) simulations. Proton and hydroxide transport through complex structure such as transmembrane ion channels and polymer electrolyte membranes are one of our research interests. Protein and polymer phase behavior (i.e, aggregation, self-assembly, and liquid–liquid phase separation) in aqueous solutions are also of our research interest. Computational studies can assist in the challenge of designing the artificial ion channels and polymer materials. Our research is thus often carried out in close collaboration with leading experimentalists and is integrated in a feedback loop with experiments.

Multiscale modeling and simulations in biomolecular and materials systems.