Bind3P: Optimization of a Water Model Based on Host–Guest Binding Data,Journal of Chemical Theory and Computation

当前位置： X-MOL 学术 › J. Chem. Theory Comput. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Bind3P: Optimization of a Water Model Based on Host–Guest Binding Data
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-06-06 00:00:00 , DOI: 10.1021/acs.jctc.8b00318
Jian Yin ₁ , Niel M. Henriksen ₁ , Hari S. Muddana ₂ , Michael K. Gilson ₁

Affiliation

We report a water model, Bind3P (Version 0.1), which was obtained by using sensitivity analysis to readjust the Lennard-Jones parameters of the TIP3P model against experimental binding free energies for six host–guest systems, along with pure liquid properties. Tests of Bind3P against >100 experimental binding free energies and enthalpies for host–guest systems distinct from the training set show a consistent drop in the mean signed error, relative to matched calculations with TIP3P. Importantly, Bind3P also yields some improvement in the hydration free energies of small organic molecules and preserves the accuracy of bulk water properties, such as density and the heat of vaporization. The same approach can be applied to more sophisticated water models that can better represent pure water properties. These results lend further support to the concept of integrating host–guest binding data into force field parametrization.

中文翻译：

Bind3P：基于主宾绑定数据的水模型优化

我们报告了一个水模型Bind3P（0.1版），该模型是通过使用灵敏度分析针对六个宿主-客体系统的实验结合自由能重新调整TIP3P模型的Lennard-Jones参数以及纯液体特性而获得的。对于与训练集不同的宿主-客体系统，针对超过100个实验结合自由能和焓的Bind3P测试表明，相对于与TIP3P匹配的计算，平均有符号误差持续下降。重要的是，Bind3P还可以改善有机小分子的水合自由能，并保留大量水的性质（例如密度和汽化热）的准确性。可以将相同的方法应用于可以更好地表示纯净水属性的更复杂的水模型。

更新日期：2018-06-06

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11