Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking
- Авторы: Grigoriev F.1, Sulimov V.1
-
Учреждения:
- Research Computing Center of Moscow State University
- Выпуск: Том 40, № 11 (2019)
- Страницы: 1781-1787
- Раздел: Article
- URL: https://journals.rcsi.science/1995-0802/article/view/206047
- DOI: https://doi.org/10.1134/S1995080219110118
- ID: 206047
Цитировать
Аннотация
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.
Об авторах
F. Grigoriev
Research Computing Center of Moscow State University
Автор, ответственный за переписку.
Email: fedor.grigoriev@gmail.com
Россия, Moscow, 119234
V. Sulimov
Research Computing Center of Moscow State University
Email: fedor.grigoriev@gmail.com
Россия, Moscow, 119234