Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking

Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking

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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Veröffentlicht in:Lobachevskii journal of mathematics 2019-11, Vol.40 (11), p.1781-1787
Hauptverfasser: Grigoriev, F. V., Sulimov, V. B.
Format: Artikel
Sprache:eng
Schlagworte:
Algebra
Analysis
Docking
Free energy
Geometry
Mathematical Logic and Foundations
Mathematics
Mathematics and Statistics
Model accuracy
Organic chemistry
Probability Theory and Stochastic Processes
Supercomputers
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container_end_page 1787
container_issue 11
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container_title Lobachevskii journal of mathematics
container_volume 40
creator Grigoriev, F. V.
Sulimov, V. B.
description 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.
doi_str_mv 10.1134/S1995080219110118
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identifier ISSN: 1995-0802
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subjects Algebra
Analysis
Docking
Free energy
Geometry
Mathematical Logic and Foundations
Mathematics
Mathematics and Statistics
Model accuracy
Organic chemistry
Probability Theory and Stochastic Processes
Supercomputers
title Implicit Model for the Hydration Free Energy Calculation in the Task of the Supercomputer Docking
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