DEVELOPMENT OF NEW FORCE FIELDS FROM QUANTUM CHEMISTRY

量子化学新力场的发展

• 批准号: 6314232
• 负责人: RICHARD A FRIESNER
• 金额: $ 4.36万
• 依托单位: COLUMBIA UNIV NEW YORK MORNINGSIDE
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-05-05 至 2002-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6314232
• 关键词: biological products; biomedical resource; computers; statistics /biometry; technology /technique

Wehavedevelopedanewapproachtotheconstructionofmolecular mechanics force fields, motivated by previous work in which existing force fields were shown to have major deficiencies, for example in prediction free energies of amine and amide solvation. We have shown that a simple electrostatic polarizable model can accurately reproduce the many-body part of the quantum mechanical energy of a molecular cluster (e.g. water trimer) if the model is fit to the quantum chemical polarization response, a straightforward procedure. Two polarizable models, the fluctuating charge model of Berne and coworkers and the polarizable dipole model of Levy and coworkers, are being investigated. The final potential function can then be constructed by adding a pair potential to fit the gas phase dimer energies of a molecular pair. Preliminary results have been obtained for water which yield a reasonable result for liquid phase simulations without any fitting of the parameters to condensed phase data. A. Scientific Subproject

我们发展了一种新的分子力学构造方法 力场，受先前工作的启发，现有的力 这些领域存在重大缺陷，例如， 胺和酰胺溶剂化自由能的预测。 我们已经表明 一个简单的静电极化模型可以精确地再现 分子的量子力学能的多体部分 如果模型适合量子，则为簇（例如水三聚体） 化学极化反应，一个简单的过程。 两 极化模型，伯尔尼的波动电荷模型， Levy和同事的极化偶极子模型， 正在调查 最后的势函数可以是 通过添加一对势来拟合气相二聚体， 分子对的能量。 目前已取得初步成果 对于水，其产生用于液相模拟的合理结果 而不需要将参数与凝聚相数据进行任何拟合。 A. 科学子项目