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プロフィール詳細
プロジェクトを作成
★★★★★
☆☆☆☆☆
Dr. Andriy K.に依頼
Canada

Primary areas of research include Solvation, Thermodynamics, Molecular modeling, Computational chemistry.

プロフィール概要
専門分野
サービス
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
職務経験

Adjunct Professor

University of Alberta

3月 2021 - 現在

Senior Research Officer

Nanotechnology Research Centre, National Research Council Canada

7月 2003 - 1月 2023

Adjunct Professor, Principal Investigator

Mechanical Engineering, Engineering, University of Alberta

1月 2004 - 6月 2021

Adjunct Professor

University of Alberta

1月 2004 - 6月 2021

Senior Scientific Researcher

Theory of Solutions, Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine

6月 1997 - 11月 2003

Adjunct Professor

Theoretical Studies, Graduate University for Advanced Studies, Okazaki National Research Institutes

4月 2002 - 7月 2003

Joshu - equivalent to Assistant Professor

Theoretical Studies, Institute for Molecular Science, Okazaki National Research Institutes, Japan

5月 2000 - 7月 2003

Research Associate

Chemistry, Science, University of Utah, Salt Lake City, Utah, USA

12月 1999 - 5月 2000

Fellow of the Japanese Governmental Program "Research for the Future"

Theoretical Studies, Institute for Molecular Science, Okazaki National Research Institutes, Japan

8月 1998 - 11月 1999

Visiting Associate Professor

Theoretical Studies, Institute for Molecular Science, Okazaki National Research Institutes. Japan

10月 1997 - 8月 1998

Scientific Researcher

Theory of Solutions, Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine

5月 1995 - 6月 1997

Postdoctoral Fellow

Instituto de Quimica, Science, Universidad Nacional Autonoma de Mexico

10月 1995 - 10月 1996

Junior scientific researcher

Theory of Solutions, Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine

12月 1993 - 5月 1995

学歴

Ph.D., Physics and Matematics

Lviv State Ivan Franko University

11月 1987 - 1月 1993

M.Sc. with Distinctions, Physics of Semiconductors

Lviv State Ivan Franko University

9月 1981 - 6月 1985

認定資格

  • Theoretical Physics & Mathematic

    Lviv National University

    7月 1995 - 現在

出版物
JOURNAL ARTICLE
Liquid structures of chloroethenes from molecular simulations and electronic structure calculations <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . Fluid Phase Equilibria.
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . Molecules.
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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3055--3060. American Chemical Society ({ACS})
Andriy Kovalenko, Mateus R. Lage, Gustave K. Dedzo, Stanislav R. Stoyanov, WenJuan Huang, Sergey Gusarov, Jos&#233; 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 9268--9273. American Chemical Society ({ACS})