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Reaction mechanism of metalloenzymes studied by theoretical methods

Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. [NiFe] hydrogenase (H2ase), dimethyl sulfoxide reductase (DMSOR) and formate dehydrogenase (FDH), by theoretical methods, namely quantum mechanics (QM), combined quantum mechanical and molecular mechanics (QM/MM), as well as QM/MM thermodynamic cycle per

Self-assembly in Melts of Block copolymer-based Systems Featuring Supramolecular Interactions

The subject of this thesis is experimental investigation of self-assembly in solvent-free (ionic) macromolecular systems that contain block copolymer chains as the basic constituent component in combination with low molecular weight amphiphiles. In particular, especial attention is paid to study thoroughly a new class of block copolymer-based ionic supramolecules, named as Linear-b-AmphComb, that