APPROXIMATE SOLVATION FREE ENERGY MODELS

近似无溶剂化能量模型

• 批准号: 6122706
• 负责人: RICHARD A FRIESNER
• 金额: $ 3.63万
• 依托单位: COLUMBIA UNIV NEW YORK MORNINGSIDE
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-05-05 至 2000-05-04
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6122706
• 关键词: biological products; biomedical resource; computers; statistics /biometry; technology /technique

Thepurposeofthisprojectistocomparefastapproximate solvation free energy models with more accurate calculations obtained by solving the Poisson-Boltzmann equation. We have done this for peptides up to length 9 for three solvation models: the generalized Born mode, a surface area-based model, and the distance dependent dielectric model. Future work will extend the comparisons to larger structures and will involve development of improved models with respect to speed and accuracy.

该项目的目的是比较快速近似无溶剂化 通过求解获得的具有更精确计算的能量模型 泊松-玻尔兹曼方程。 我们已经对肽进行了此操作 长度为 9 的三种溶剂化模型：广义 Born 模式、a 基于表面积的模型和距离相关的介电模型。 未来的工作将把比较扩展到更大的结构，并将 涉及速度和改进模型的开发 准确性。