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

在这个由化学系理论和计算化学项目以及分子和细胞生物科学系分子生物物理项目资助的项目中，新奥尔良大学的Steven Rick将使用计算机模拟技术研究水的相互作用。 作为该项目的一部分，Rick和他的同事将使用可极化的分子力学力场（TIP 4P-FQ模型）来模拟水、冰水界面和蛋白质结构内部的水的融化行为。 结果将用于比较，改进和开发新的方法和分子间的潜力。 尽管水是许多计算机模拟生物系统的关键元素，但用于水的大多数潜力都是有缺陷的。 在这个项目中获得的信息可以用来提高这种潜力。 这项工作的结果可能是非常重要的，在各种各样的应用，如生物系统，低温生物学，外星环境，和结晶过程中的药物。 此外，关于水的知识可以应用于其他不太清楚的系统。 在这项工作的过程中，里克将提供一个有意义的研究经验，少数民族学生从四年的历史黑人，主要是本科院校，他有一个联合任命。

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.