Andriy Kovalenko

Publication Activity (10 Years)

Years Active: 1999-2021
Publications (10 Years): 6

Top Topics

Classification Models

Theoretical Basis

Protein Protein

Top Venues

J. Comput. Aided Mol. Des.

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Dipankar Roy, Devjyoti Dutta, David S. Wishart, Andriy Kovalenko
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet? J. Comput. Aided Mol. Des. 35 (2) (2021)
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. J. Comput. Aided Mol. Des. 33 (6) (2019)
Vijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David S. 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. J. Comput. Aided Mol. Des. 33 (10) (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. J. Comput. Aided Mol. Des. 33 (11) (2019)
Dipankar Roy, Andriy Kovalenko
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. J. Comput. Aided Mol. Des. 33 (10) (2019)
Tyler Luchko, Nikolay Blinov, Garrett C. Limon, Kevin P. Joyce, Andriy Kovalenko
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling. J. Comput. Aided Mol. Des. 30 (11) (2016)
Wenjuan Huang, Nikolay Blinov, David S. Wishart, Andriy Kovalenko
Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation. J. Chem. Inf. Model. 55 (2) (2015)
Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko
Efficient treatment of solvation shells in 3D molecular theory of solvation. J. Comput. Chem. 33 (17) (2012)
X. Liu, O. Lyubimova, A. E. Kobryn, Sergey Gusarov, Andriy Kovalenko
Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics. ICCS (2011)
O. Lyubimova, X. Liu, Sergey Gusarov, A. E. Kobryn, Andriy Kovalenko
Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids. ICCS (2011)
Jiao Zhao, Douglas Ridgway, Gordon Broderick, Andriy Kovalenko, Michael J. Ellison
Extraction of elementary rate constants from global network analysis of E. coli central metabolism. BMC Syst. Biol. 2 (2008)
Qingbin Li, Sergey Gusarov, Andriy Kovalenko
Molecular Dynamics Study of Streptavidin Binding to Surface-Immobilized Biotin. ISCSCT (2) (2008)
Takeshi Yamazaki, Andriy Kovalenko
Theoretical Study of Pressure and Cosolvent Effects on the Solvation Structure of Staphylococcal Nuclease. ICMENS (2005)
Lucian Livadaru, Andriy Kovalenko
A Self-Consistent Theory of Polymer Solvation. ICMENS (2005)
Piotr Drabik, Andriy Kovalenko
Microtubule Stability Studied by Integral Equation Theory. ICMENS (2005)
Andriy Kovalenko
Microscopic Theory of Liquid Interfaces in Molecular Systems. ICMENS (2005)
Fuqiang Ban, Savariraj Kingsley, Ross Johnson, Hicham Fenniri, Andriy Kovalenko
Modeling the Zinc Chelating Rosette Nanotube. ICMENS (2005)
Andriy Kovalenko
Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials. ICMENS (2004)
Andriy Kovalenko, Seiichiro Ten-no, Fumio Hirata
Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace. J. Comput. Chem. 20 (9) (1999)