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USD 80 /hr
Hire Dr. Andriy K.
Canada
USD 80 /hr
Primary areas of research include Solvation, Thermodynamics, Molecular modeling, Computational chemistry.
Profile Summary
Subject Matter Expertise
Services
Writing
Technical Writing,
Copywriting,
General Proofreading & Editing
Research
Feasibility Study,
Scientific and Technical Research
Consulting
Scientific and Technical Consulting
Data & AI
Predictive Modeling,
Statistical Analysis,
Data Visualization
Product Development
Formulation,
Concept Development
Work Experience
Adjunct Professor
University of Alberta
March 2021 - Present 
Senior Research Officer
Nanotechnology Research Centre, National Research Council Canada
July 2003 - January 2023
Adjunct Professor, Principal Investigator
Mechanical Engineering, Engineering, University of Alberta
January 2004 - June 2021
Adjunct Professor
University of Alberta
January 2004 - June 2021
Senior Scientific Researcher
Theory of Solutions, Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine
June 1997 - November 2003
Adjunct Professor
Theoretical Studies, Graduate University for Advanced Studies, Okazaki National Research Institutes
April 2002 - July 2003
Joshu - equivalent to Assistant Professor
Theoretical Studies, Institute for Molecular Science, Okazaki National Research Institutes, Japan
May 2000 - July 2003
Research Associate
Chemistry, Science, University of Utah, Salt Lake City, Utah, USA
December 1999 - May 2000
Fellow of the Japanese Governmental Program "Research for the Future"
Theoretical Studies, Institute for Molecular Science, Okazaki National Research Institutes, Japan
August 1998 - November 1999
Visiting Associate Professor
Theoretical Studies, Institute for Molecular Science, Okazaki National Research Institutes. Japan
October 1997 - August 1998
Scientific Researcher
Theory of Solutions, Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine
May 1995 - June 1997
Postdoctoral Fellow
Instituto de Quimica, Science, Universidad Nacional Autonoma de Mexico
October 1995 - October 1996
Junior scientific researcher
Theory of Solutions, Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine
December 1993 - May 1995
Education
Ph.D., Physics and Matematics
Lviv State Ivan Franko University
November 1987 - January 1993
M.Sc. with Distinctions, Physics of Semiconductors
Lviv State Ivan Franko University
September 1981 - June 1985
Certifications
Publications
JOURNAL ARTICLE
Liquid structures of chloroethenes from molecular simulations and electronic structure calculations <head>
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</head> . Fluid Phase Equilibria.
Andriy Kovalenko, DIPANKAR ROY (2022). Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory . Molecules.
Andriy Kovalenko, Vladimir Neburchilov (2022). Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts” . Journal of Molecular Modeling.
Andriy Kovalenko, Faustine Spillebout, Stanislav R. Stoyanov, Oleksandr Zelyak, Jeffrey M. Stryker(2022). Computational Investigation of the Metal and Ligand Substitution Effects on the Structure and Electronic States of the Phosphoranimide Tetramer Complexes of Cu(I), Ni(I), Co(I), and Fe(I) . Inorganic Chemistry. 61. (3). p. 1471--1485. American Chemical Society ({ACS})
Andriy Kovalenko, Dipankar Roy (2021). A molecular solvation theory simulation of liquid alkyl esters of acetic acid with the 3D Reference Interaction Site Model . Journal of Molecular Liquids.
Andriy Kovalenko, Dipankar Roy(2021). Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory . J. 4. (4). p. 604--614. {MDPI} {AG}
Andriy Kovalenko, DIPANKAR ROY (2021). Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory . J.
Andriy Kovalenko, Dipankar Roy, Devjyoti Dutta (2021). Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory . Physchem.
Andriy Kovalenko, DIPANKAR ROY, Devjyoti Dutta (2021). Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory . Physchem.
Andriy Kovalenko, Dipankar Roy (2021). Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory . International Journal of Molecular Sciences.
Andriy Kovalenko, DIPANKAR ROY (2021). Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory . International Journal of Molecular Sciences.
Andriy Kovalenko, Marcia LeVatte, Oscar Millet, Matthias Lipfert, Dipankar Roy, David Scott Wishart (2021). Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogs . PLOS ONE.
Andriy Kovalenko, Dipankar Roy, Devjyoti Dutta, David S. Wishart(2021). Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet? . Journal of Computer-Aided Molecular Design. 35. (2). p. 261--269. Springer Science and Business Media {LLC}
Andriy Kovalenko, Vladimir Neburchilov(2020). Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts . Journal of Molecular Modeling. 26. (10). Springer Science and Business Media {LLC}
Andriy Kovalenko, Dipankar Roy(2020). Application of the Approximate 3D-Reference Interaction Site Model (RISM) Molecular Solvation Theory to Acetonitrile as Solvent . The Journal of Physical Chemistry B. 124. (22). p. 4590--4597. American Chemical Society ({ACS})
Andriy Kovalenko, Massih Khorvash, Human Rezaei, Nick Blinov, Carol Ladner-Keay, Jie Lu, Judith M. Silverman, Ebrima Gibbs, Yu Tian Wang, David Wishart, et al. (2020). Molecular interactions between monoclonal oligomer-specific antibody 5E3 and its amyloid beta cognates . PLOS ONE.
Andriy Kovalenko, Igor Omelyan (2019). Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquids . The Journal of Chemical Physics.
Andriy Kovalenko, Vijaya Kumar Hinge, Dipankar Roy(2019). Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors . Journal of Computer-Aided Molecular Design. 33. (11). p. 965--971. Springer Science and Business Media {LLC}
Andriy Kovalenko, Dipankar Roy(2019). Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent . Journal of Computer-Aided Molecular Design. 33. (10). p. 905--912. Springer Science and Business Media {LLC}
Andriy Kovalenko, Dipankar Roy, Vijaya Kumar Hinge(2019). To Pass or Not To Pass: Predicting the Blood–Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory . ACS Omega. 4. (16). p. 16774--16780. American Chemical Society ({ACS})
Andriy Kovalenko, Vijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David S. Wishart(2019). The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations . Journal of Computer-Aided Molecular Design. 33. (10). p. 913--926. Springer Science and Business Media {LLC}
Andriy Kovalenko, Vijaya Kumar Hinge, Dipankar Roy(2019). Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds . Journal of Computer-Aided Molecular Design. 33. (6). p. 605--611. Springer Science and Business Media {LLC}
Andriy Kovalenko, Dipankar Roy(2019). Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters . The Journal of Physical Chemistry A. 123. (18). p. 4087--4093. American Chemical Society ({ACS})
Andriy Kovalenko, Nikolay Blinov, David S. Wishart(2019). Solvent Composition Effects on the Structural Properties of the Aβ42 Monomer from the 3D-RISM-KH Molecular Theory of Solvation . The Journal of Physical Chemistry B. 123. (11). p. 2491--2506. American Chemical Society ({ACS})
Andriy Kovalenko, Dipankar Roy, Vijaya Kumar Hinge(2019). Predicting Blood–Brain Partitioning of Small Molecules Using a Novel Minimalistic Descriptor-Based Approach via the 3D-RISM-KH Molecular Solvation Theory . ACS Omega. 4. (2). p. 3055--3060. American Chemical Society ({ACS})
Andriy Kovalenko, Mateus R. Lage, Gustave K. Dedzo, Stanislav R. Stoyanov, WenJuan Huang, Sergey Gusarov, José Walkimar de M. Carneiro, Christian Detellier(2018). Computational and Experimental Investigations of the Role of Water and Alcohols in the Desorption of Heterocyclic Aromatic Compounds from Kaolinite in Toluene . The Journal of Physical Chemistry C. 122. (19). p. 10377--10391. American Chemical Society ({ACS})
Andriy Kovalenko, Sergey Gusarov(2018). Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics . Physical Chemistry Chemical Physics. 20. (5). p. 2947--2969. Royal Society of Chemistry ({RSC})
Andriy Kovalenko, Nikolay Blinov, Massih Khorvash, David S. Wishart, Neil R. Cashman(2017). Initial Structural Models of the Aβ42 Dimer from Replica Exchange Molecular Dynamics Simulations . ACS Omega. 2. (11). p. 7621--7636. American Chemical Society ({ACS})
Andriy Kovalenko, Stepan Hlushak(2017). Effective Interactions and Adsorption of Heterocyclic Aromatic Hydrocarbons in Kaolinite Organic Solutions Studied by 3D-RISM-KH Molecular Theory of Solvation . The Journal of Physical Chemistry C. 121. (40). p. 22092--22104. American Chemical Society ({ACS})
Andriy Kovalenko, Dipankar Roy, Nikolay Blinov(2017). Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices . The Journal of Physical Chemistry B. 121. (39). p. 9268--9273. American Chemical Society ({ACS})
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