Andriy Kovalenko

ORCID

Publication Activity (10 Years)

Years Active: 2017-2022
Publications (10 Years): 17

Top Venues

Journal of computer-aided molecular design

The journal of physical chemistry. B

Journal of molecular modeling

PloS one

University of Alberta

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Alberta

Canada

Adjunct Professor :: Department of Mechanical Engineering

Publications

Faustine Spillebout, Stanislav R Stoyanov, Oleksandr Zelyak, Jeffrey M Stryker, Andriy Kovalenko
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) (2022)
Andriy Kovalenko, Vladimir Neburchilov
Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO 2 reduction on Cu-, Cu 2 O-, Fe-, and F e 3O 4 -based nanocatalysts". Journal of molecular modeling 28 (2) (2022)
Dipankar Roy, Andriy Kovalenko
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory. Molecules (Basel, Switzerland) 27 (19) (2022)
Dipankar Roy, Andriy Kovalenko
Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory. International journal of molecular sciences 22 (10) (2021)
Marcia LeVatte, Matthias Lipfert, Dipankar Roy, Andriy Kovalenko, David Scott Wishart
Cloning and high-level expression of monomeric human superoxide dismutase 1 (SOD1) and its interaction with pyrimidine analogs. PloS one 16 (2) (2021)
Dipankar Roy, Devjyoti Dutta, David Scott Wishart, Andriy Kovalenko
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet? Journal of computer-aided molecular design 35 (2) (2021)
Andriy Kovalenko, Vladimir Neburchilov
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) (2020)
Dipankar Roy, Andriy Kovalenko
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) (2020)
Massih Khorvash, Nick Blinov, Carol Ladner-Keay, Jie Lu, Judith M Silverman, Ebrima Gibbs, Yu Tian Wang, Andriy Kovalenko, David Wishart, Neil R Cashman
Molecular interactions between monoclonal oligomer-specific antibody 5E3 and its amyloid beta cognates. PloS one 15 (5) (2020)
Nikolay Blinov, David Scott Wishart, Andriy Kovalenko
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) (2019)
Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko
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) (2019)
Dipankar Roy, Andriy Kovalenko
Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters. The journal of physical chemistry. A 123 (18) (2019)
Igor Omelyan, Andriy Kovalenko
Enhanced solvation force extrapolation for speeding up molecular dynamics simulations of complex biochemical liquids. The Journal of chemical physics 151 (21) (2019)
Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko
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) (2019)
Dipankar Roy, Andriy Kovalenko
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. Journal of computer-aided molecular design 33 (10) (2019)
Vijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David Scott Wishart, Andriy Kovalenko
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) (2019)
Dipankar Roy, Nikolay Blinov, Andriy Kovalenko
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) (2017)

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Publication Activity (10 Years)

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Andriy Kovalenko