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.
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Funding
This work in the part of creating a model and its parameterization was carried out with financial support by the Russian Science Foundation, Agreement no. 15-11-00025-II. Computations using the resources of the MSU Lomonosov supercomputer were performed under the project “Intelligent Big Data Analysis and Mathematical Modeling for Decision Support Systems in Personalized Medicine and Pharmacology,” carried out as part of the Competence Center of the National Technology Initiative Big Data Storage and Analysis Center supported by the Ministry of Science and Higher Education of the Russian Federation under the Treaty of Moscow State University. MV Lomonosov with the Fund for Support of Projects of the National Technology Initiative no. 13/1251/2018 dated December 11, 2017.
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Submitted by E. E. Tyrtyshnikov
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Grigoriev, F.V., Sulimov, V.B. Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking. Lobachevskii J Math 40, 1781–1787 (2019). https://doi.org/10.1134/S1995080219110118
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DOI: https://doi.org/10.1134/S1995080219110118