An Approach to Developing Analytical Potential Functions for Non-Covalent Interactions

开发非共价相互作用的分析势函数的方法

• 批准号: 9113472
• 负责人: Peter Kollman
• 金额: --
• 依托单位: University of California-San Francisco
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-12-01 至 1995-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9113472&HistoricalAwards=false
• 关键词: Approach; Developing; Analytical; Potential; Functions

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Kollman will develop a new approach to the construction of intermolecular potentials for use in molecular mechanics and molecular dynamics simulation of biomolecules. He will focus on two issues: first, the addition of non-additive non-bonded energy terms to the standard intermolecular potential which will have an important impact on the ability to simulate structures and energies realistically for the widest range of molecules and, secondly, a general analysis of the functional forms and parameters in such potentials. The non-additive effects will be built into the potential by explicitly incorporating polarization effects into the force field. Professor Kollman has developed a new model which can represent liquid water better than other non-additive models and leads to an excellent reproduction of the properties of dilute ionic solutions. He will extend this model to other simple solvents and solutes in order to validate it as a general method for studying molecular liquids and solutions by computer based approaches. The model will be tested against solutions of simple ions, salts, and small organic molecules as well as organic macrocycles/ionophores. %%% The ability to simulate the interactions of biomolecules by means of molecular mechanics and dynamics will lead to a better understanding of elementary biological processes in such areas as drug design and electron transport. The intermolecular potentials developed by Professor Kollman are a key component of these simulations.

在理论和计算程序中获得了这笔赠款， 在化学系，科尔曼教授将开发一种新的 分子间势的构造方法 在分子力学和分子动力学模拟中的应用 生物分子 他将重点讨论两个问题：一是增设 非加性非键合能量项的标准 分子间势能，这将对 能够逼真地模拟结构和能量 最广泛的分子，其次，一般 分析的功能形式和参数， 潜力 非加性效应将内置于 通过明确地将极化效应纳入 力场 科曼教授开发了一种新的模型 它比其他非添加剂更能代表液态水 模型，并导致性能的良好再现 稀释的离子溶液。 他将把这种模式推广到其他 简单的溶剂和溶质，以验证它作为一个 研究分子液体和溶液的一般方法， 基于计算机的方法。 该模型将被测试， 简单离子、盐和小有机分子的溶液， 以及有机大环/离子载体。 %%% 模拟生物分子相互作用的能力， 分子力学和动力学的手段将导致更好的 了解这些地区的基本生物过程 as drug药物design设计and electron电子transfer传输. 分子间 Kollman教授开发的潜力是一个关键组成部分， 这些模拟。