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

Peter Kollman，加州大学旧金山弗朗西斯科药学院 由理论与计算化学基金会资助 计划继续他的研究，在发展分析 非共价相互作用的势函数。 本研究是 致力于开发和完善分子力学模型， 准确描述构象平衡和分子间 分子模拟中分子间相互作用能 计算。 静电、货车德瓦耳斯和 非加性能量将被评估，广泛使用准确的 从头计算以提供校准。 这些模型将被测试 对凝聚相系统进行比较， 能源和结构。 这些模型将应用于 分子识别的问题。 科尔曼将试图确定， 通过自由能微扰理论， 与球状体、维克拉复合体、癌结合体和腺嘌呤结合 受体的 近年来，计算机模拟提供了有价值的见解， 复杂有机物和生物分子的详细分子动力学 系统，如蛋白质。 这些模拟的质量取决于 关键在于所使用的模型势函数的质量。 一个伟大 大量的努力已经花费在开发更复杂的 相互作用能的解析数值模型 分子。 Kollman的研究旨在提高 这些分子力学模型势函数用于执行 模拟复杂的有机和生物分子系统。

Peter Kollman, School of Pharmacy, University of California San Francisco is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the development of analytical potential functions for non-covalent interactions. This research is directed at developing and refining molecular mechanical models that accurately describe both the conformational equilibria and intermolecular interaction energies between molecules in molecular simulation calculations. New models for the electrostatic, van der Waals and non-additive energies will be assessed, making extensive use of accurate ab initio calculations to provide calibration. The models will be tested on condensed phase systems to enable comparison with experimental energies and structures. Applications of these models will be made to problems in molecular recognition. Kollman will attempt to determine, through free energy perturbation theory, binding constants for ionic binding to spherands, velcraplexes, carcerands, and to the adenine receptor. In recent years computer simulations have provided valuable insights into the detailed molecular dynamics of complex organic and biomolecular systems such as proteins. The quality of these simulations depend critically on the quality of the model potential functions used. A great deal of effort has been expended in developing more sophisticated analytical numerical models for the interaction energies between molecules. Kollman's research is directed at improving the quality of these molecular mechanics model potential functions used for performing simulations of complex organic and biomolecular systems.