CALCULATION OF SOLVATION FREE ENERGIES OF AMINES

胺的溶剂自由能的计算

• 批准号: 6347977
• 负责人: JAROSLAV VACEK
• 金额: $ 0.05万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-07-01 至 2001-06-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6347977
• 关键词: biological products; biomedical resource; computers

When calculating binding free energies it is often essential to correctly calculate the solvation free energies of the subsystems which bind together. Our ability to predict solvation free enrgies can greatly affect the binding free energies calculated. Amines represent a good model to test our methods for solvation free energy evaluation, since their solvation is anomalous and hard to calculate. The aim of our project is to improve the calculations of solvation free energies of amines by developing better models of solvation. We design several models of amines using the most recent ab initio data and atomic polarizabilities. The free energies we calculated are improved compared to previous calculations, yet not in perfect agreement with experiment. We are trying to develop even better models by using different forms of the hydrogen bond interactions and also to develop simple models, which would yet give reasonable free energies. We used CGL molecular graphics to check the structure of the water box, the correct geometry of amine - water complexes and hydrogen bonds, and to check shrinking of amine bonds during free energy perturbation.

在计算结合自由能时， 正确计算各子系统的溶剂化自由能 结合在一起 我们预测无溶剂化能的能力 对计算的结合自由能有很大影响。 胺 代表一个很好的模型来测试我们的方法溶剂化自由能 评价，因为他们的溶剂化是反常的，难以计算。 本课题的目的是改进溶剂化反应的计算方法 通过开发更好的溶剂化模型来研究胺的自由能。 我们 使用最新的从头算数据设计几种胺的模型 和原子的极化率。 我们计算的自由能是 与以前的计算相比有所改进，但并不完美 与实验一致。 我们正在努力发展得更好 模型通过使用不同形式的氢键相互作用， 也开发简单的模型，这将仍然给予合理的自由， 能量 我们使用CGL分子图形来检查 水箱，胺-水复合物的正确几何形状， 氢键，并检查游离过程中胺键的收缩 能量扰动