Butovych H. Computer Simulations of Polymer-Enzyme Complexes and Chelate Structures of Heavy Metal Ions

Українська версія

Thesis for the degree of Doctor of Philosophy (PhD)

State registration number

0825U003672

Thesis Registration Form

0825U003672.pdf

Applicant for

Specialization

  • 104 - Фізика та астрономія

Specialized Academic Board

PhD 10844

Institute of Condensed Matter Physics of the National Academy of Sciences of Ukraine

Essay

This thesis is devoted to the study of complex formation in polymer-enzyme mixtures and the chelate structures of heavy metal ions. The binding of enzyme molecules to polymer chain scaffolds, which plays an important role in biocatalytic processes during biofuel production, was investigated using a coarse-grained model and computer simulations based on Langevin dynamics. The formation of heavy metal chelation complexes in an aqueous environment, relevant to wastewater treatment, was studied at the atomistic level using classical molecular dynamics (MD) and by quantum-chemical modelling using the density functional theory (DFT).

Read more

Research papers

H. Butovych, Y.V. Kalyuzhnyi, T. Patsahan, J. Ilnytskyi, Modeling of polymer- enzyme conjugates formation: Thermodynamic perturbation theory and computer simulations, Journal of Molecular Liquids, 2023, Volume 385, 122321.Q1

H. Butovych, F. Keshavarz, B. Barbiellini, E. Lähderanta, J. Ilnytskyi, T.Patsahan, Role of EDTA protonation in chelation-based removal of mercury ions from water, Physical Chemistry Chemical Physics, 2024, Volume 26, 25402-25411.

Read more

Similar theses

0825U003665

Illia-Mykola A. Ilenkov

Collective excitations in liquids with associates based on ab initio simulations

0825U003422

Yurii P. MARTSENIUK

Characteristics of gas discharge plasma and discharges of various types in thermonuclear research

0825U003414

Iurii M. Marchuk

Modeling of Runaway Electrons, Binary Collisions, and Processes in Lower Hybrid Resonance in Magnetized Plasma

0825U003304

Tetiana V. Yushkevych

Perturbative and Non-Perturbative Aspects of Hadronic Physics

0825U003213

Serhii O. Vlasenko

Interaction of intense sheet electron beams with electromagnetic waves in oversized electromagnetic systems of Cherenkov oscillators and amplifiers in sub-THz and THz frequency ranges