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Article
In Silico Study of Solvation Effects in Solutions of Biomolecules: Possibilities of an Approach Based on the 3D-Distribution of Solvent Atomic Density
Biomolecular solvation plays a key role in nature. Biological activity and target functions of molecules depend on the features of the process. However, hydration of biomolecules is an intricate problem in bot...
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Article
SARS-COV-2 Coronavirus Papain-like Protease PLpro as an Antiviral Target for Inhibitors of Active Site and Protein–Protein Interactions
The papain-like protease PLpro of the SARS-CoV-2 coronavirus is a multifunctional enzyme that catalyzes the proteolytic processing of two viral polyproteins, pp1a and pp1ab. PLpro also cleaves peptide bonds be...
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Article
Structural parameters of glycine zwitterion hydration from the data of the integral equation method in the RISM approach
The structural parameters of glycine zwitterion in water were studied by means of the integral equation method in the framework of the RISM approximation. According to calculations, five water molecules are lo...
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Article
Hydration of methylamine and methylammonium ion: structural and thermodynamic properties from the data of the integral equation method in the RISM approximation
The structural and thermodynamic properties of hydration of methylamine and methyl-ammonium ion were investigated by the integral equations method in the RISM approximation. According to calculations, the aver...
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Article
On calculations of the ion hydration free energy within the framework of the RISM approach
The results of calculations of the hydration free energy for monovalent ions by the in- tegral equation method within the framework of the RISM approach with different sets of parameters of the Lennard-Jones p...
