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

加州大学旧金山分校药学院的Peter Kollman得到了理论和计算化学计划的资助，继续他在开发非共价相互作用的分析势函数方面的研究。这项研究旨在开发和完善分子力学模型，在分子模拟计算中准确描述分子之间的构象平衡和分子间相互作用能。将评估静电、范德瓦尔斯和非加性能量的新模型，广泛使用精确的从头计算来提供校准。这些模型将在凝聚相系统上进行测试，以便与实验能量和结构进行比较。这些模型将应用于分子识别中的问题。Kollman将尝试通过自由能微扰理论来确定离子与球体、绒毛复合体、碳链和腺嘌呤受体结合的结合常数。近年来，计算机模拟为蛋白质等复杂有机和生物分子系统的详细分子动力学提供了有价值的见解。这些模拟的质量在很大程度上取决于所用模型势函数的质量。在发展分子间相互作用能的更复杂的解析数值模型方面已经花费了大量的努力。科尔曼的研究旨在提高这些用于模拟复杂有机和生物分子系统的分子力学模型势函数的质量。

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.