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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
Estimation of hydrophobic effects using the fundamental measure theory
A method is developed on the basis of the fundamental measure model of the density functional theory for calculating solvation of hydrophobic particles. This method allows one to calculate density and solvatio...
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Article
A probabilistic method for calculating the energy of hydrophobic interactions
A theoretical approach is developed for estimating the hydrophobic interaction energy on the molecular level. The underlying idea of the model is the fundamental relationship between the probability of the app...
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Article
Modified model of self-consistent field for an electron solvated in a polar liquid
The self-consistent field model is modified to take into account the effect of orientation correlations on the behavior of an electron solvated in a polar liquid. This model is used as the basis for calculatin...
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Article
Bipolarons in a KCl melt
A theory of two excess electrons in alkali halide melts is developed using variational estimates of path integrals. As a result of the strong screening, the average field generated by the ions has little influ...
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Article
Superexchange coupling and electron transfer in globular proteins via polaron excitations
The polaron approach is used to treat long-range electron transfersbetween globular proteins. A rate expression for the polaron transfer model is given along with a description of appropriate conditions forits...
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Article
Superexchange coupling and electron transfer in globular proteins via polaron excitations
The polaron approach is used to treat long-range electron transfers between globular proteins. A rate expression for the polaron transfer model is given along with a description of appropriate conditions for i...
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Article
Statistical theory of a solvated electron in an electrolyte
The behavior of a solvated electron in an electrolyte is investigated. The formalism of the theory is based on variational estimation of path integrals. It reduces the problem to the investigation of the self-...
