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A Closer Look at the HPC Behind Multiscale Theory and Modeling
Andriy Kovalenko is an Adjunct Professor in the Department of Mechanical Engineering at the University of Alberta and a Senior Research Officer at the National Institute for Nanotechnology. His research focuses on (i) developing fundamental methodology of multiscale theory, modeling and simulation, capable of predicting the behaviour of complex nanomaterials and nanosystems, and (ii) applying this predictive methodology to provide understanding and rational design of realistic systems and processes of crucial importance in nanoscience and nanotechnology.
An essential part of this multiscale methodology is statistical-mechanical, integral equation theory of molecular liquids, in particular, the three-dimensional (3D) molecular theory of solvation, also known as the three-dimensional reference interaction site model with the Kovalenko-Hirata closure relation (3D-RISM-KH). The multiscale methods he developed include the self-consistent field coupling of quantum chemistry methods (ab initio CASSCF, Kohn-Sham DFT, and Orbital-Free Embedded DFT) with 3D-RISM-KH for nanochemistry, photochemistry, electrochemistry, and nanocatalysis in solution, at solid-liquid interfaces, and in nanoporous materials; 3D-RISM-KH based protein-ligand docking algorithms; milti-time-step molecular dynamics (MTS-MD) of biomolecules steered by solvation forces obtained from 3D-RISM-KH for function-related solvation, folding, misfolding, aggregation, interaction, and bioadsorption of proteins and other biomolecular and hybrid nanosystems in solution. In this talk, Dr. Kovalenko will discuss how WestGrid and Compute Canada - Calcul Canada resources support and advance those investigations.