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

在化学系理论与计算项目的资助下，Kollman教授将开发一种新的方法来构建分子间电位，用于分子力学和生物分子的分子动力学模拟。他将专注于两个问题：首先，在标准分子间势中加入非加性非键能项，这将对最广泛分子的结构和能量的实际模拟能力产生重要影响；其次，对这些势中的功能形式和参数进行一般分析。通过显式地将极化效应纳入力场，将非加性效应纳入势中。Kollman教授开发了一种新的模型，它比其他非加性模型更能代表液态水，并能很好地再现稀离子溶液的性质。他将把这个模型扩展到其他简单的溶剂和溶质，以验证它作为一种基于计算机的方法研究分子液体和溶液的一般方法。该模型将针对简单离子、盐、小有机分子以及有机大环/离子载体的溶液进行测试。通过分子力学和动力学模拟生物分子之间相互作用的能力将有助于更好地理解药物设计和电子传递等领域的基本生物过程。Kollman教授开发的分子间势是这些模拟的关键组成部分。

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.