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 001; Seiichiro Ten-no; Fumio Hirata (J. Comput. Chem., 1999)

Molecular Modeling of Biomolecules and Solutions in Nanoporous Materials. - Andriy Kovalenko 001 (ICMENS, 2004)

Modeling the Zinc Chelating Rosette Nanotube. - Fuqiang Ban; Savariraj Kingsley; Ross Johnson; Hicham Fenniri; Andriy Kovalenko 001 (ICMENS, 2005)

Microtubule Stability Studied by Integral Equation Theory. - Piotr Drabik; Andriy Kovalenko 001 (ICMENS, 2005)

Microscopic Theory of Liquid Interfaces in Molecular Systems. - Andriy Kovalenko 001 (ICMENS, 2005)

A Self-Consistent Theory of Polymer Solvation. - Lucian Livadaru; Andriy Kovalenko 001 (ICMENS, 2005)

Theoretical Study of Pressure and Cosolvent Effects on the Solvation Structure of Staphylococcal Nuclease. - Takeshi Yamazaki; Andriy Kovalenko 001 (ICMENS, 2005)

Molecular Dynamics Study of Streptavidin Binding to Surface-Immobilized Biotin. - Qingbin Li; Sergey Gusarov; Andriy Kovalenko 001 (ISCSCT (2), 2008)

Extraction of elementary rate constants from global network analysis of E. coli central metabolism. - Jiao Zhao; Douglas Ridgway; Gordon Broderick; Andriy Kovalenko 001; Michael J. Ellison (BMC Syst. Biol., 2008)

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 001 (ICCS, 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 001 (ICCS, 2011)

Efficient treatment of solvation shells in 3D molecular theory of solvation. - Sergey Gusarov; Bhalchandra S. Pujari; Andriy Kovalenko 001 (J. Comput. Chem., 2012)

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 001 (J. Chem. Inf. Model., 2015)

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 001 (J. Comput. Aided Mol. Des., 2016)

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 001 (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 001 (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 001 (J. Comput. Aided Mol. Des., 2019)

Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. - Dipankar Roy; Andriy Kovalenko 001 (J. Comput. Aided Mol. Des., 2019)

Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet? - Dipankar Roy; Devjyoti Dutta; David S. Wishart; Andriy Kovalenko 001 (J. Comput. Aided Mol. Des., 2021)