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

在这个由化学系的理论和计算化学计划以及分子和细胞生物科学系的分子生物物理计划资助的项目中，新奥尔良大学的史蒂文·里克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(TIP4P-FQ模型)来模拟水、冰水界面和蛋白质结构内部水的融化行为。这些结果将被用来比较、改进和开发新的方法和分子间势。尽管水是许多生物系统计算机模拟的关键要素，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改善这种潜力。这项工作的结果在生物系统、低温生物学、外星环境和药物结晶过程等广泛的应用中具有潜在的重要意义。此外，所学到的关于水的知识也可以应用于其他特性不太好的系统。在这项工作的过程中，里克将为少数族裔学生提供有意义的研究经验，这些学生来自一所历史上以黑人为主的四年制大学，主要是本科生，他在那里有一份联合任命。

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.