Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking
- Авторлар: Grigoriev F.1, Sulimov V.1
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Мекемелер:
- Research Computing Center of Moscow State University
- Шығарылым: Том 40, № 11 (2019)
- Беттер: 1781-1787
- Бөлім: Article
- URL: https://journals.rcsi.science/1995-0802/article/view/206047
- DOI: https://doi.org/10.1134/S1995080219110118
- ID: 206047
Дәйексөз келтіру
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.
Авторлар туралы
F. Grigoriev
Research Computing Center of Moscow State University
Хат алмасуға жауапты Автор.
Email: fedor.grigoriev@gmail.com
Ресей, Moscow, 119234
V. Sulimov
Research Computing Center of Moscow State University
Email: fedor.grigoriev@gmail.com
Ресей, Moscow, 119234