U.S.-Korea Cooperative Research on Hydration Free Energies and Water Structure in Solutions of Solute Molecules

这一建议要求资金允许哈罗德·A博士。谢拉加， 康奈尔大学化学教授， Mu Shik Jhon博士，韩国高等研究院化学教授 科学和技术厅（韩国科学技术厅），为期24个月，a 研究计划，以确定水化的自由能， 模型化合物是侧链基团的原型 蛋白质，和各种对的相互作用的自由能， 这些分子在水中。 此外，水的结构 将研究这些模型化合物的溶液， 特别是氢键网络的性质。 一个适应性强， 重要性抽样蒙特卡罗算法，以及经验 基于从头算的两体势和三体势 将使用机械计算。 这一阶段的成果 将用于计算水化自由能 和多肽和蛋白质中最稳定的构象 水溶液中 这个研究项目涉及使用统计力学 和量子力学计算来确定 多肽和蛋白质的几何形状， 水 该研究成果将有助于更好地 了解溶液化学。 合作者高度 受人尊敬的科学家，他们在以下方面获得了相当多的专业知识： 该项目的领域。 他们制定了一项研究计划， 哪些责任是共同承担的，以及一个人的专业知识， 量子力学和统计力学 将结合起来，共同解决一个问题， 利益和互利。 这个研究问题很重要， 不仅是理论化学，也是医学科学， 对蛋白质和其他生物聚合物溶液的理解 可能与血栓形成和其他心血管疾病有关。 异常 该项目与《公约》的目标有关， 美国--韩国合作科学计划，旨在增加 美国和韩国科学家之间的合作水平， 工程师通过科学信息，思想， 技能和技术，并通过合作解决 互利

This proposal requests funds to permit Dr. Harold A. Scheraga, Professor of Chemistry, Cornell University, to pursue with Dr. Mu Shik Jhon, Professor of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), for a period of 24 months, a program of research to determine the free energies of hydration of model compounds that are prototypes of the side chain groups of proteins, and the free energies of interaction of various pairs of these molecules in water. In addition, the structure of water in solutions of these model compounds will be investigated, especially the nature of the hydrogen-bond network. An adaptive, importance sampling Monte Carlo algorithm, together with empirical pair-wise and three-body potentials based on ab initio quantum mechanical calculations, will be used. The results of this phase of the research will be used to calculate hydration free energies and the most stable conformations of polypeptides and proteins in aqueous solution. This research project involves the use of statistical mechanical and quantum mechanical calculations to determine the molecular geometry of polypeptides and proteins which are dissolved in water. The research results will contribute to a better understanding of solution chemistry. The collaborators are highly respected scientists who have acquired considerable expertise in the field of the project. They have developed a research plan in which responsibilities are shared, and the expertise of the one, in quantum mechanics, and the other, in statistical mechanics, will be combined and brought to bear on a problem of mutual interest and mutual benefit. This research problem is important, not only to theoretical chemistry, but also to medical sciences, where an understanding of protein and other biopolymer solutions may have a bearing on thrombosis and other cardiovascular abnormalities. This project is relevant to the objectives of the U.S.-Korea Cooperative Science Program which seeks to increase the level of cooperation between U.S. and Korean scientists and engineers through the exchange of scientific information, ideas, skills, and techniques and through collaboration on problems of mutual benefit.