Andriy Kovalenko

According to our database, Andriy Kovalenko authored at least 19 papers between 1999 and 2021.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2021

Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?

Dipankar Roy, Devjyoti Dutta, David S. Wishart, Andriy Kovalenko

J. Comput. Aided Mol. Des., 2021

2019

Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.

Dipankar Roy, Andriy Kovalenko

J. Comput. Aided Mol. Des., 2019

Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.

Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko

J. Comput. Aided Mol. Des., 2019

Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.

Vijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko

J. Comput. Aided Mol. Des., 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.

Vijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David S. Wishart, Andriy Kovalenko

J. Comput. Aided Mol. Des., 2019

2016

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

Tyler Luchko, Nikolay Blinov, Garrett C. Limon, Kevin P. Joyce, Andriy Kovalenko

J. Comput. Aided Mol. Des., 2016

2015

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.

Wenjuan Huang, Nikolay Blinov, David S. Wishart, Andriy Kovalenko

J. Chem. Inf. Model., 2015

2012

Efficient treatment of solvation shells in 3D molecular theory of solvation.

Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko

J. Comput. Chem., 2012

2011

Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids.

O. Lyubimova, X. Liu, Sergey Gusarov, A. E. Kobryn, Andriy Kovalenko

Proceedings of the International Conference on Computational Science, 2011

Mesoscopic study of dynamics and gelation ability of oligomeric electrolyte gelator with dissipative particle dynamics.

X. Liu, O. Lyubimova, A. E. Kobryn, Sergey Gusarov, Andriy Kovalenko

Proceedings of the International Conference on Computational Science, 2011

2008

Extraction of elementary rate constants from global network analysis of E. coli central metabolism.

Jiao Zhao, Douglas Ridgway, Gordon Broderick, Andriy Kovalenko, Michael J. Ellison

BMC Syst. Biol., 2008

Molecular Dynamics Study of Streptavidin Binding to Surface-Immobilized Biotin.

Qingbin Li, Sergey Gusarov, Andriy Kovalenko

Proceedings of the 2008 International Symposium on Computer Science and Computational Technology, 2008

2005

Theoretical Study of Pressure and Cosolvent Effects on the Solvation Structure of Staphylococcal Nuclease.

Takeshi Yamazaki, Andriy Kovalenko

Proceedings of the 2005 International Conference on MEMS, 2005

A Self-Consistent Theory of Polymer Solvation.

Lucian Livadaru, Andriy Kovalenko

Proceedings of the 2005 International Conference on MEMS, 2005

Microscopic Theory of Liquid Interfaces in Molecular Systems.

Andriy Kovalenko

Proceedings of the 2005 International Conference on MEMS, 2005

Microtubule Stability Studied by Integral Equation Theory.

Piotr Drabik, Andriy Kovalenko

Proceedings of the 2005 International Conference on MEMS, 2005

Modeling the Zinc Chelating Rosette Nanotube.

Fuqiang Ban, Savariraj Kingsley, Ross Johnson, Hicham Fenniri, Andriy Kovalenko

Proceedings of the 2005 International Conference on MEMS, 2005

2004

Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials.

Andriy Kovalenko

Proceedings of the 2004 International Conference on MEMS, 2004

1999

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.

Andriy Kovalenko, Seiichiro Ten-no, Fumio Hirata

J. Comput. Chem., 1999