CALCULATION OF SOLVATION FREE ENERGIES OF AMINES

在计算结合自由能时，通常需要 正确计算各子系统的溶剂化自由能 它们结合在一起。我们预测溶剂化自由能的能力 会对计算出的结合自由能有很大影响。胺类 代表一个很好的模型来测试我们的溶剂化自由能方法 评估，因为它们的溶剂化是反常的，很难计算。 我们项目的目的是改进溶剂化的计算。 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模型的胺 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善，但还不够完美 与实验结果一致。我们正在努力发展得更好 通过使用不同形式的氢键相互作用和 还开发了简单的模型，这将给合理的免费 能量。我们使用CGL分子图形来检查其结构 水盒，正确的胺-水配合物的几何构型和 氢键，并检查自由时胺键的收缩 能量微扰。

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.