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Catalytic and Electronic Properties of Redox-Active Metalloenzymes and Transition-Metal Complexes: Insights from the Computational Chemistry.
Srnec, Martin ; Rulíšek, Lubomír (advisor) ; Himo, Fahmi (referee) ; Papai, Imre (referee)
Charles University in Prague Faculty of Science Department of Modeling of Chemical Properties of Bio- and Nanostructures Catalytic and Electronic Properties of Redox-Active Metalloenzymes and Transition- Metal Complexes: Insights from the Computational Chemistry Dissertation Thesis Abstract RNDr. Martin Srnec Supervisor: Mgr. Lubomír Rulíšek, CSc. Institute of Organic Chemistry and Biochemistry AS CR Center for Biomolecules and Complex Molecular Systems Praha 2010 Introduction Metals and their ions play a key role in maintaining life. They frequently promote protein folding, the stabilization of protein scaffolds, enzymatic activity, energy conversion, intra- and intercellular signals etc. Several decades ago, metalloproteins were considered as a rather small group of proteins. Nowadays, one-third of enzymes are estimated to contain one or more metal ions, whose presence is crucial for their enzymatic functionality. Metalloenzymes participate most often in the catalysis of difficult chemical reactions (e.g. the hydroxylation of methane, decomposition of H2 into protons and electrons, N2 and O2 bond cleavage and many other examples), in oxidation-reduction and electron-transfer reactions, and in the catalysis of spin-forbidden reactions, where relativistic effects (i.e. spin-orbit coupling) are necessary....
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Side-chain Side-chain Interactions in Proteins
Berka, Karel ; Hobza, Pavel (advisor) ; Rulíšek, Lubomír (referee) ; Otyepka, Michal (referee)
Charles University in Prague Faculty of Science Department of Physical and Macromolecular Chemistry Side-chain Side-chain Interactions in Proteins Doctoral Thesis Abstract RNDr. Karel Berka Supervisors: Prof. Ing. Pavel Hobza, DrSc., FRSC RNDr. Jiří Vondrášek, CSc. Institute of Organic Chemistry and Biochemistry AS CR Center for Biomolecules and Complex Molecular Systems Praha 2009 2 Introduction Proteins are the most versatile and useful molecules in the cellular arsenal. They are the best catalysts the nature knows. Proteins cover the biggest amount of the cellular functions with range from metabolism and signaling through cell architecture to DNA replication. Variations of their structure and functions are amazing. And yet, they are built from simple building blocks - amino acids. Each amino acid has many possibilities of interactions with its neighborhood and the sequential context manifested through these possibilities is the main reason for the structure variability. The experimental investigation of the character and relative strength of interactions between amino acid residues is difficult. On the other hand, theoretical chemistry methods and techniques of are well suited for such task. They can provide useful information about structure, stability and nature of these interactions. The aim of the...
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