In this proposal, a unique computational strategy is proposed for the first time to study proton translocation in two experimentally well-characterized biomolecular systems, the ion channel protein gramicidin A and the enzyme carbonic anhydrase. This research is made possible by a new technique developed in the investigator's group called """"""""Centroid Molecular Dynamics"""""""", allowing the quantum dynamical properties of complex systems to be studied computationally in an accurate and efficient manner. Such a methodology is essential for treating light particles such as protons, because of their high degree of quantization and possible quantum tunneling behavior. The problem of modeling the microscopic biomolecular interactions which influence proton translocation will also be dealt with in detail.
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