Andriy Kovalenko

19 papers Misc 2Journal 10Unranked 7
YearRankTypeTitle / Venue / Authors
2021 J jnl
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?
J. Comput. Aided Mol. Des.
Dipankar Roy, Devjyoti Dutta, David S. Wishart, Andriy Kovalenko
2019 J jnl
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.
J. Comput. Aided Mol. Des.
Dipankar Roy, Andriy Kovalenko
2019 J jnl
Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.
J. Comput. Aided Mol. Des.
Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko
2019 J jnl
Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.
J. Comput. Aided Mol. Des.
Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko
2019 J jnl
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.
Vijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David S. Wishart, Andriy Kovalenko
2016 J jnl
SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.
J. Comput. Aided Mol. Des.
Tyler Luchko, Nikolay Blinov, Garrett C. Limon, Kevin P. Joyce, Andriy Kovalenko
2015 J jnl
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.
Wenjuan Huang, Nikolay Blinov, David S. Wishart, Andriy Kovalenko
2012 J jnl
Efficient treatment of solvation shells in 3D molecular theory of solvation.
J. Comput. Chem.
Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko
2011 Misc conf
Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics.
ICCS
X. Liu, O. Lyubimova, A. E. Kobryn, Sergey Gusarov, Andriy Kovalenko
2011 Misc conf
Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids.
ICCS
O. Lyubimova, X. Liu, Sergey Gusarov, A. E. Kobryn, Andriy Kovalenko
2008 J jnl
Extraction of elementary rate constants from global network analysis of E. coli central metabolism.
BMC Syst. Biol.
Jiao Zhao, Douglas Ridgway, Gordon Broderick, Andriy Kovalenko, Michael J. Ellison
2008 — conf
Molecular Dynamics Study of Streptavidin Binding to Surface-Immobilized Biotin.
ISCSCT (2)
Qingbin Li, Sergey Gusarov, Andriy Kovalenko
2005 — conf
A Self-Consistent Theory of Polymer Solvation.
ICMENS
Lucian Livadaru, Andriy Kovalenko
2005 — conf
Microscopic Theory of Liquid Interfaces in Molecular Systems.
ICMENS
Andriy Kovalenko
2005 — conf
Microtubule Stability Studied by Integral Equation Theory.
ICMENS
Piotr Drabik, Andriy Kovalenko
2005 — conf
Modeling the Zinc Chelating Rosette Nanotube.
ICMENS
Fuqiang Ban, Savariraj Kingsley, Ross Johnson, Hicham Fenniri, Andriy Kovalenko
2005 — conf
Theoretical Study of Pressure and Cosolvent Effects on the Solvation Structure of Staphylococcal Nuclease.
ICMENS
Takeshi Yamazaki, Andriy Kovalenko
2004 — conf
Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials.
ICMENS
Andriy Kovalenko
1999 J jnl
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.
Andriy Kovalenko, Seiichiro Ten-no, Fumio Hirata