Dr. Kovalenko is Senior Research Officer at the Nanotechnology Research Centre, NRC Canada, and Adjunct Professor in the Department of Biological Sciences at the University of Alberta. He has an h-index of 57 and has published 201 papers in his 28-year research career. Dr. Kovalenko is a leading, internationally recognized expert in theoretical and computational methods of modeling on multiple space and time scales, including statistical physics and electronic structure theory. His focus is on the development of theoretical methods capable of predicting the behaviour of biomolecular and nano systems. He proposed a new statistical–mechanical molecular theory of solvation, also known as the three-dimensional reference interaction site model with the Kovalenko–Hirata closure (3D-RISM-KH), which bridges the gap between electronic structure, atomistic simulations, and the level of system functioning. He coupled the 3D-RISM-KH theory with ab initio CASSCF and Kohn–Sham DFT quantum chemistry methods for nanochemistry in solution, in quasidynamics modeling with multi-time-step molecular dynamics simulations of biomolecular systems, and with docking protocols for ligand–protein binding. These multiscale methods have been implemented in the Amber, Molecular Operating Environment, and AutoDock software packages, which constitutes a multiscale modeling platform for biomolecular and nanochemical systems in solution.
Dr. Kovalenko is Senior Research Officer at the Nanotechnology Research Centre, NRC Canada, and Adjunct Professor in the Department of Biological Sciences at the University of Alberta. He has an h-index of 57 and has published 201 papers in his 28-year research career. Dr. Kovalenko is a leading, internationally recognized expert in theoretical and computational methods of modeling on multiple space and time scales, including statistical physics and electronic structure theory. His focus is on the development of theoretical methods capable of predicting the behaviour of biomolecular and nano systems. He proposed a new statistical–mechanical molecular theory of solvation, also known as the three-dimensional reference interaction site model with the Kovalenko–Hirata closure (3D-RISM-KH), which bridges the gap between electronic structure, atomistic simulations, and the level of system functioning. He coupled the 3D-RISM-KH theory with ab initio CASSCF and Kohn–Sham DFT quantum chemistry methods for nanochemistry in solution, in quasidynamics modeling with multi-time-step molecular dynamics simulations of biomolecular systems, and with docking protocols for ligand–protein binding. These multiscale methods have been implemented in the Amber, Molecular Operating Environment, and AutoDock software packages, which constitutes a multiscale modeling platform for biomolecular and nanochemical systems in solution.