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.

这个项目的目的是比较快速近似无溶剂化 能源模型与更精确的计算获得解决的 Poisson-Boltzmann方程 我们已经对肽进行了这项研究， 长度为9的三种溶剂化模型：广义玻恩模式， 基于表面积的模型和距离依赖的介电模型。 未来的工作将把比较扩展到更大的结构， 涉及在速度方面改进模型的开发， 精度