The research involves theoretical and computer simulation studies of biomolecular systems. Current research activities span both development of new computational methods and theoretical characterization of proton transport and protein phase behavior in biomolecular systems at multiple length scales. For example, to probe complex transport phenomena of protons, a reactive model has been developed within the simplicity of the theoretical framework of classical molecular dynamics (MD) simulations. Proton transport through complex structure such as transmembrane ion channels are one of our research interests. Protein 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. Our research is thus often carried out in close collaboration with leading experimentalists and is integrated in a feedback loop with experiments.