AB INITIO CALCULATION OF SOLVATION ENERGIES

溶剂化能量的从头计算

• 批准号: 6314228
• 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/6314228
• 关键词: biological products; biomedical resource; computers; statistics /biometry; technology /technique

Wehavedevelopedanalgorithmforcarryingoutquantumchemical calculations in a dielectric medium. Our electronic structure program PSGVB first calculates electrostatic point charges using an ESP fitting method. These charges are then passed to DELPHI which determines the reaction filed by solving the Poisson-Boltzmann equation. The reaction field is represented as point charges on the dielectric boundary. These are passed to PSGVB which now solves quantum chemical equations in the field of the point charges. This process is iterated until self-consistency is reached. We have shown that if one uses accurate gas phase quantum chemical methods (GVB plus a good basis set is sufficient) solvation energies accurate to ~0.6kcal/mole can be computed for a test set of 29 molecules. Recent work includes development of an analytical gradient method using a novel finite element Poisson-Boltzmann solver and improvement of the accuracy of the continuum method via inclusion of corrections for short-range hydrogen bonding terms.

我们开发了一种进行量子化学的算法 介电介质中的计算。 我们的电子结构程序 PSGVB 首先使用 ESP 计算静电点电荷 拟合方法。 然后这些费用被传递给 DELPHI 通过求解泊松-玻尔兹曼方程确定反应场 方程。 反应场用点电荷表示 介电边界。 这些被传递给 PSGVB，现在解决了 点电荷场中的量子化学方程。 这 迭代过程直至达到自洽。 我们已经展示了 如果使用精确的气相量子化学方法（GVB plus 一个好的基组就足够了）溶剂化能精确到 对于 29 个分子的测试集，可以计算出 ~0.6kcal/mol。 最近的 工作包括开发一种分析梯度方法，使用 新型有限元泊松-玻尔兹曼求解器及其改进 通过包含修正来提高连续统方法的准确性 短程氢键项。