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)