Implicit model for the hydration free energy calculation in the task of the supercomputer docking

DOI10.1134/S1995080219110118MaRDI QIDQ2304585zbMATH OpenOpenAlexWikidataFDO

Authors Yanyan Li

Publication date 12 March 2020

Published in Lobachevskii Journal of Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1134/s1995080219110118

zbMATH Keywords

hydration free energyimplicit solvent modelprotein-ligand complexessupercomputer docking

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Statistical mechanics of polymers (82D60) Basic methods in statistical mechanics (82M99) Computational methods for problems pertaining to biology (92-08) Biochemistry, molecular biology (92C40)

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(2)

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