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 development of theoretical methods capable of predicting the behaviour of biomolecular and nanosystems.
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, 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 ADF, Amber, MOE, and AutoDock software packages, which constitutes a multiscale modeling platform for biomolecular and nanochemical systems in solution.
He has applied this platform to provide realistic description of physical and chemical properties and processes in various nanosystems:
- Complex molecular liquids;
- Electronic structure and solvation thermodynamics in solution and at solid-liquid and liquid-liquid interfaces;
- Chemical reactions and nanocatalysis in solution;
- Electrochemistry of solutions sorbed in nanoporous materials;
- Polymers in solutions and melts;
- Transport of nanoparticles across biomembranes and liquid interfaces;
- Self-assembly, conformational stability and aggregation of supramolecules and biomolecules in solution.
The Kovalenko group studies biophysics and biochemistry of proteins misfolding and aggregation, theoretical and computational chemistry, particularly theories of solvation and their application to protein energetics and dynamics. In particular, the group received funding through the Alberta Prion Research Institute for theoretical studies of the prion protein misfolding and aggregation, and for the development of novel antiprion compounds.
Dr. Kovalenko has 6 book chapters, 9 patents (multiple countries), 226 papers in peer-reviewed international journals, 22 refereed proceedings, 58 invited talks, 105 contributed talks, 134 posters, and 4 technical reports. His research has been cited 5,723 times in 2,382 citing articles. His h-index is 40. Dr.Kovalenko's overall project funding envelope from various Canadian federal and provincial agencies and industry, including APRI and PrioNet projects, amounts to more than $16,000,000 over years2001-2017 (2022).