Sergey Gusarov

Sergey Gusarov

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Sergey Gusarov

Sergey Gusarov

Publications by authors named "Sergey Gusarov"

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

Phys Chem Chem Phys 2018 Jan;20(5):2947-2969

National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.

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http://dx.doi.org/10.1039/c7cp05585dDOI Listing
January 2018

A closure relation to molecular theory of solvation for macromolecules.

J Phys Condens Matter 2016 10 23;28(40):404003. Epub 2016 Aug 23.

National Institute for Nanotechnology, National Research Council Canada, 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada.

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http://dx.doi.org/10.1088/0953-8984/28/40/404003DOI Listing
October 2016

Electric Interfacial Layer of Modified Cellulose Nanocrystals in Aqueous Electrolyte Solution: Predictions by the Molecular Theory of Solvation.

Langmuir 2015 Jun 18;31(25):7106-16. Epub 2015 Jun 18.

†National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.

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http://dx.doi.org/10.1021/acs.langmuir.5b00680DOI Listing
June 2015

Donor-acceptor small molecules for organic photovoltaics: single-atom substitution (Se or S).

ACS Appl Mater Interfaces 2015 Apr 6;7(15):8188-99. Epub 2015 Apr 6.

†National Institute for Nanotechnology, National Research Council, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.

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http://dx.doi.org/10.1021/acsami.5b01063DOI Listing
April 2015

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

J Phys Chem Lett 2015 Jan 24;6(1):206-11. Epub 2014 Dec 24.

†National Institute for Nanotechnology, 11421 Saskatchewan Drive NW, Edmonton, Alberta T6G 2M9, Canada.

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http://pubs.acs.org/doi/10.1021/jz502298q
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http://dx.doi.org/10.1021/jz502298qDOI Listing
January 2015

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

J Phys Chem B 2014 Oct 6;118(41):12034-49. Epub 2014 Oct 6.

National Institute for Nanotechnology, National Research Council of Canada , 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.

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http://pubs.acs.org/doi/10.1021/jp503981p
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http://dx.doi.org/10.1021/jp503981pDOI Listing
October 2014

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

J Phys Chem A 2014 Feb 24;118(5):896-908. Epub 2014 Jan 24.

National Institute for Nanotechnology, National Research Council of Canada , 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.

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http://pubs.acs.org/doi/10.1021/jp408005h
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http://dx.doi.org/10.1021/jp408005hDOI Listing
February 2014

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

J Am Chem Soc 2013 Dec 11;135(51):19048-51. Epub 2013 Dec 11.

National Institute for Nanotechnology , 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada.

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http://dx.doi.org/10.1021/ja405634kDOI Listing
December 2013

Multi-scale modeling and synthesis of polyester ionomers.

Phys Chem Chem Phys 2013 Apr 18;15(16):6128-38. Epub 2013 Mar 18.

National Institute for Nanotechnology, National Research Council of Canada, Edmonton, AB T6G 2M9, Canada.

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http://dx.doi.org/10.1039/c3cp44285cDOI Listing
April 2013

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

J Comput Chem 2012 Jun 20;33(17):1478-94. Epub 2012 Apr 20.

National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada.

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http://doi.wiley.com/10.1002/jcc.22974
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http://dx.doi.org/10.1002/jcc.22974DOI Listing
June 2012

Diazonium-derived aryl films on gold nanoparticles: evidence for a carbon-gold covalent bond.

ACS Nano 2011 May 4;5(5):4219-27. Epub 2011 May 4.

Department of Chemistry and National Institute for Nanotechnology, University of Alberta, Edmonton, Alberta, Canada.

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http://dx.doi.org/10.1021/nn201110rDOI Listing
May 2011

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

J Phys Chem B 2010 Jul;114(25):8505-16

Department of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden.

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http://dx.doi.org/10.1021/jp101461sDOI Listing
July 2010

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

J Phys Chem A 2010 May;114(20):6082-96

Département de Chimie Physique, Université de Genève, 30 quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.

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http://dx.doi.org/10.1021/jp100158hDOI Listing
May 2010

Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber.

J Chem Theory Comput 2010 Mar;6(3):607-624

National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada.

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http://dx.doi.org/10.1021/ct900460mDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2861832PMC
March 2010

Computational and experimental study of the structure, binding preferences, and spectroscopy of nickel(II) and vanadyl porphyrins in petroleum.

J Phys Chem B 2010 Feb;114(6):2180-8

National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada.

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http://pubs.acs.org/doi/abs/10.1021/jp908641t
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http://dx.doi.org/10.1021/jp908641tDOI Listing
February 2010

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

J Phys Chem B 2009 Jul;113(29):9958-67

National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada.

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http://dx.doi.org/10.1021/jp902668cDOI Listing
July 2009

Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.

J Phys Chem B 2009 Mar;113(11):3536-42

Dipartimento di Bioorganica e Biofarmacia, Universitá di Pisa, Via Bonanno, Pisa, Italy.

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http://dx.doi.org/10.1021/jp810887zDOI Listing
March 2009

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

J Chem Theory Comput 2007 Mar;3(2):458-76

Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain, National Institute for Nanotechnology, National Research Council of Canada, 421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada, Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, T6G 2G8, Canada, and Department of Chemistry, University of Calgary, Calgary, Alberta, T2N 1N4, Canada.

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http://dx.doi.org/10.1021/ct6001785DOI Listing
March 2007

Microtubule stability studied by three-dimensional molecular theory of solvation.

Biophys J 2007 Jan 20;92(2):394-403. Epub 2006 Oct 20.

National Institute for Nanotechnology, National Research Council of Canada, Edmonton, Alberta, Canada.

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http://linkinghub.elsevier.com/retrieve/pii/S000634950770840
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http://dx.doi.org/10.1529/biophysj.106.089987DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1751377PMC
January 2007

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

J Phys Chem A 2006 May;110(18):6083-90

National Institute for Nanotechnology, National Research Council of Canada, 9107-116 St., W6-010, ECERF Bldg., Edmonton, Alberta T6G 2V4, Canada.

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http://pubs.acs.org/doi/abs/10.1021/jp054344t
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http://dx.doi.org/10.1021/jp054344tDOI Listing
May 2006