List of works - Sergey Gusarov

A closure relation to molecular theory of solvation for macromolecules

scientific article

An MM/3D-RISM approach for ligand binding affinities.

scientific article published in July 2010

COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV-2

scientific article published on 26 October 2020

Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution

scientific article published on 24 January 2014

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

scientific article published in May 2004

Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids

scientific article published on 6 October 2014

Donor–Acceptor Small Molecules for Organic Photovoltaics: Single-Atom Substitution (Se or S)

scientific article published on 06 April 2015

Efficient treatment of solvation shells in 3D molecular theory of solvation

scientific article published on 20 April 2012

Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.

scientific article published in July 2009

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

scientific article published in March 2007

Microtubule stability studied by three-dimensional molecular theory of solvation

scientific article published on 20 October 2006

Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density

scientific article published on 01 May 2010

Multi-scale modeling and synthesis of polyester ionomers ⬇️

scientific article published on March 18, 2013

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

scientific article

Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that control cell wall strength.

scientific article published on 11 December 2013

Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

scientific article published in May 2006

Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation

scientific article

Using on-top pair density for construction of correlation functionals for multideterminant wave functions

scientific article published on 10 November 2004

List of works by Sergey Gusarov

A closure relation to molecular theory of solvation for macromolecules

An MM/3D-RISM approach for ligand binding affinities.

COSMO-RS-Based Descriptors for the Machine Learning-Enabled Screening of Nucleotide Analogue Drugs against SARS-CoV-2

Computational study of the effect of dispersion interactions on the thermochemistry of aggregation of fused polycyclic aromatic hydrocarbons as model asphaltene compounds in solution

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Dissipative particle dynamics with an effective pair potential from integral equation theory of molecular liquids

Donor–Acceptor Small Molecules for Organic Photovoltaics: Single-Atom Substitution (Se or S)

Efficient treatment of solvation shells in 3D molecular theory of solvation

Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

Microtubule stability studied by three-dimensional molecular theory of solvation

Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density

Multi-scale modeling and synthesis of polyester ionomers ⬇️

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that control cell wall strength.

Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package

Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation

Using on-top pair density for construction of correlation functionals for multideterminant wave functions