Email this article Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking
- Authors: Grigoriev F.V.1, Sulimov V.B.1
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Affiliations:
- Research Computing Center of Moscow State University
- Issue: Vol 40, No 11 (2019)
- Pages: 1781-1787
- Section: Article
- URL: https://journals.rcsi.science/1995-0802/article/view/206047
- DOI: https://doi.org/10.1134/S1995080219110118
- ID: 206047
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Abstract
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.
About the authors
F. V. Grigoriev
Research Computing Center of Moscow State University
Author for correspondence.
Email: fedor.grigoriev@gmail.com
Russian Federation, Moscow, 119234
V. B. Sulimov
Research Computing Center of Moscow State University
Email: fedor.grigoriev@gmail.com
Russian Federation, Moscow, 119234
