电邮这篇文章 Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking
- 作者: Grigoriev F.1, Sulimov V.1
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隶属关系:
- Research Computing Center of Moscow State University
- 期: 卷 40, 编号 11 (2019)
- 页面: 1781-1787
- 栏目: Article
- URL: https://journals.rcsi.science/1995-0802/article/view/206047
- DOI: https://doi.org/10.1134/S1995080219110118
- ID: 206047
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详细
An implicit solvent model for task of the supercomputer docking is developed. Model is parameterized using the set of the 321 organic molecules of all chemical classes. The accuracy of the present model is higher than the accuracy of the previous model, used in the supercomputer docking.
作者简介
F. Grigoriev
Research Computing Center of Moscow State University
编辑信件的主要联系方式.
Email: fedor.grigoriev@gmail.com
俄罗斯联邦, Moscow, 119234
V. Sulimov
Research Computing Center of Moscow State University
Email: fedor.grigoriev@gmail.com
俄罗斯联邦, Moscow, 119234
