Center for Computational Life Sciences and Biology
Computational Molecular Biophysics
Developing algorithms to simulate the structure, dynamics, and function of biological molecules and their assemblies. The group carries computer simulations of these systems at atomic resolution and extract information about their functions, such as folding propensity, transport, selectivity, and efficiency. The time scales of these processes vary by many orders of magnitudes, from femtoseconds (10-15s) to hours and require special simulation techniques. The research team uses statistical mechanic theories and novel computer algorithms to cover this vast time range. These simulation techniques are applied to the study of a variety of biomolecular systems, such as RNA folding, operation of molecular machines, enzymatic reactions, protein activation, passive transport through biological membranes, and active translocation between cell compartments. The team works with the experimental groups of Prof. Carlos Baiz, Prof. Ken Johnson, Prof. Rick Russell, and Prof. Lauren Webb at the University of Texas at Austin. The group also collaborates with the groups of Ron Mittler from University of Missouri and with the group of Rachel Nechushtai from the Hebrew University.
