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

wehavedevelvedenewanewapphiphachiptotheconstructionofmolecular机械师 力场，以先前的工作为动机，现有力量 表明田地有主要缺陷，例如 预测胺和酰胺溶剂化的自由能。 我们已经显示了 一个简单的静电两极分化模型可以准确繁殖 分子的量子机械能的多体部分 簇（例如水三聚体）如果模型适合量子 化学极化响应，一种直接的程序。 二 可极化模型，伯尔尼和伯恩的波动电荷模型 同事和征税和同事的两极分化偶极模型是 正在调查。 最终的潜在功能可以是 通过添加一对电位来构建以适合气相二聚体 分子对的能量。 已经获得了初步结果 对于液相模拟产生合理结果的水 无需将参数拟合到凝结相数据。 一个。 科学副本