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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
Hydration structure of -NH 2 + and -COO− of L-proline zwitterion from data of 1D-RISM integral equation method
The hydration structure of hydrophilic groups of L-proline zwitterion is studied by means of the 1D-RISM integral equation method. The structural parameters of hydration and features of hydrogen bonding betwee...
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Article
Structural parameters of alanine zwitterion hydration from the data of the integral equation method in the RISM approximation
The structural parameters of alanine zwitterion hydration in water were studied by means of the integral equation method in the framework of the 1D-RISM approximation. According to the calculations, ∼5.9 water...
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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
Structure of aqueous RbCl solutions with different concentrations based on an analysis of pair correlation functions
The results from theoretical studies of the structural features of aqueous RbCl solutions in the concentration range of 2–6 M under standard conditions (T = 298 K, p = 0.1 MPa) are presented. Concentration regula...
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Article
The features of structurization of the dilute aqueous solution of lithium chloride at the near-critical and supercritical conditions
Method of integral equations in the RISM approximation was used for the study of the structural properties of the dilute aqueous solution of lithium chloride in the near-critical and supercritical state. The f...
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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...
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Article
Structural characteristics of the rubidium fluoride aqueous solutions under standard conditions
The method of integral equations in XRISM-approximation was used to calculate structural parameters of the RbF aqueous solutions in the concentration range 2.22–11.1 m at standard conditions (T = 298 K, p = 0.1 M...
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Article
Features of ion hydration and ion association in sub- and supercritical aqueous solutions of rubidium bromide
Results of investigations by the integral equation method in the XRISM approximation of features of structure formation in sub- and supercritical 0.5 M aqueous solution of RbBr. As the system passes from the s...
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Article
Structural parameters of RbBr aqueous solution under nearcritical and supercritical conditions with close densities (∼0.65 g/cm3)
The results of a theoretical investigation for structural properties of diluted RbBr aqueous solution under nearcritical (T = 638 K, p = 38.9 MPa, ρ = 0.65 g/cm3) and supercritical conditions (T = 697 K, p = 63.3...
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Article
Structural parameters of aqueous solutions of potassium fluoride under hydrothermal conditions
The structural parameters of aqueous KF solutions with concentrations of 10 and 20 wt % in the temperature range 473–623 K (p 18.7–24.6 MPa), obtained by the method of integral equations, are presented and compar...
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Article
Structural parameters of aqueous NaCl in a high-density supercritical state
The paper presents the results of our theoretical study of the structural properties of a solution of NaCl in water, NaCl: 12.7H2O, in a high-density supercritical state (ρ = 0.867 g/cm3). These results are compa...
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Article
Effect of electrolyte additions and temperature on the structure self-organization of the water subsystem in water-supercritical Co2-NaCl ternary mixtures
The effect of electrolyte additions (6, 15, 23 wt % NaCl) and temperature (T 313–633 K, p 250 bar) on the structural state of the water subsystem in the water-rich phase of the water-supercritical CO2-NaCl ternar...
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Article
The influence of pressure on the structure of aqueous solutions of NaCl over the pressure range 0.1–1000 MPa according to the integral equation method
The influence of pressure (0.1–1000 MPa) on the structure of aqueous solutions of NaCl (1.91–3.08 m) at constant temperatures of 298 and 623 K was studied by the integral equation method. The most substantial ...
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Article
Dependence of protective functions of Escherichia coli polyamines on strength of stress caused by superoxide radicals
Mechanisms of antioxidant effect of polyamines were studied in dependence on the strength of superoxide stress. Under conditions of weak stress, polyamines from Escherichia coli cultures were shown to function ma...
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Article
Influence of isobaric heating of hydrogen bonding in precritical water
IR spectroscopy and statistical mechanic calculations were used to study the influence of isobaric heating (p 250 bar, T 493–633 K) on H-bond distribution in precritical water. As the temperature rises, the inter...
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Article
Special features of ion association in concentrated LiCl aqueous solutions at various temperature
The influence of high (up to 623 K) and low (up to 138 K) temperatures on ion association in 18.5–3.7 molar aqueous LiCl solutions was studied. It was found that the ion association in concentrated and highly ...
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Article
Special features of structure formation of sodium chloride concentrated aqueous solution on its passing to supercritical state
Structural properties of aqueous 4.37 M solution of NaCl under sub-and supercritical conditions (p 25 MPa, T 450–750 K) were studied by the method of integral equations in the atom-atom approximation. The passing...
