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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Bibliographische Detailangaben
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
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	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.
ISSN:	1995-0802 1818-9962
DOI:	10.1134/S1995080219110118