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.

wehavedevelvedenaLgorithMforcarryingoutquantumchemical 介质介质中的计算。 我们的电子结构计划 PSGVB首先使用ESP计算静电点电荷 拟合方法。 然后将这些费用传递给Delphi 通过求解泊松 - 波尔茨曼来确定提出的反应 方程。 反应场表示为点电荷 介电边界。 这些传递给了现在解决的PSGVB 点电荷领域中的量子化学方程。 这 迭代过程，直到达到自一矛盾为止。 我们已经显示了 如果使用精确的气相量子化学方法（GVB Plus） 良好的基础足以）准确的溶剂化能 〜0.6kcal/mole可以计算29个分子的测试集。 最近的 工作包括使用A开发分析梯度方法 新颖的有限元泊松波尔茨曼求解器和改进 连续方法的准确性通过包含校正 短距离氢键项。