Computational Studies of Liquid Water, Ice, the Ice/Water Interface and Protein Hydration

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In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division and the Molecular Biophysics Program in the Division of Molecular and Cellular Biosciences, Steven Rick of the University of New Orleans will study water interactions using computer simulation techniques. As part of this project Rick and his co-workers will use polarizable molecular mechanics force fields (TIP4P-FQ models) to simulate the melting behavior of water, the ice-water interface, and water in the interior of protein structures. The results will be used to compare, improve, and develop new methods and intermolecular potentials. Despite the fact that water is a key element of many computer simulations of biological systems, most potentials used for water are flawed. Information obtained in this project can be used to improve such potentials. The results of this work are potentially very important in a wide variety of applications, such as to biological systems, cryobiology, extra-terrestrial environments, and crystallization processes for pharmaceuticals. Furthermore, what can be learned about water can be applied to other systems that are less well characterized. In the course of this work Rick will provide a meaningful research experience for minority students from a four-year historically black, primarily undergraduate institution at which he has a joint appointment.