Dr. Andriy KovalenkoSenior Researcher

Ph.D. in Physics and Mathematics, 1993, Theoretical and Mathematical Physics, Lviv State Ivan Franko University, Ukraine

Research interests
Developed and applied:
  • Multiscale methods framework with self-consistent coupling of molecular theory of solvation with quantum chemistry, multi-time-step molecular simulations, dissipative particle dynamics, and machine learning that is capable of predicting the behaviour of nanostructures and biomolecules
  • New statistical-mechanical molecular theory of solvation, or three-dimensional reference interaction site model with Kovalenko-Hirata closure (3D-RISM-KH), which bridges the gap between electronic structure, molecular simulations, and systems functioning
  • Quasidynamics coupling of 3D-RISM-KH molecular solvation theory, multi-time-step molecular dynamics simulations, or Optimized Isokinetic Nosé-Hoover thermostat, and generalized solvation force extrapolation (OIN / 3D-RISM-KH / GSFE). It predicts the behaviour of biomolecules with ligands in solution at very slow timescales of microseconds to milliseconds and more.