Research Interests

My early career focused on intermolecular forces and the properties of simple solids but as computers became more readily available outside the national labs I entered the emerging field of computer simulation of molecular solids and liquids. My group help develop algorithms and methodologies required for enabling the study of molecular systems via computer simulation. Some of my first computations were devoted to hydrogen bonded systems, which remain a fascination. Over the years my research has shifted from the interface between chemistry and physics to soft materials, biophysics, and chemical biology. My research uses computation to probe the self-assembly of natural and synthetic macromolecular systems into supramolercular (nanoscale) constructs. Specific applications include the study of biological and synthetic (polymer) bilayer membranes and membrane-bound proteins and ion channels. Simulations are carried out using a variety of methodologies ranging from fully atomistic force fields to coarse grain molecular representations that allow the study of very large assemblies for extended timescales. On-going work deals with the effects of anesthetics on membranes and ion channels and the role of proteins in mediating vesicle-membrane fusion. Other studies are aimed at soft matter systems that are mimics of biological membranes and I am especially interested in translating nature's peptide designs into useful antimicrobial drugs. The latter projects all involve fruitful collaborations with experimentalists.

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Primary Section

Section 14: Chemistry

Secondary Section

Section 29: Biophysics and Computational Biology