Search for dissertations about: "empirical valence bond method"
Showing result 1 - 5 of 10 swedish dissertations containing the words empirical valence bond method.
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1. Calculations of Reaction Mechanisms and Entropic Effects in Enzyme Catalysis
Abstract : Ground state destabilization is a hypothesis to explain enzyme catalysis. The most popular interpretation of it is the entropic effect, which states that enzymes accelerate biochemical reactions by bringing the reactants to a favorable position and orientation and the entropy cost of this is compensated by enthalpy of binding. READ MORE
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2. Computational modelling of enzyme selectivity
Abstract : Enantioselective reactions are one of the ways to produce pure chiral compounds. Understanding the basis of this selectivity makes it possible to guide enzyme design towards more efficient catalysts. READ MORE
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3. Ligand binding and enzyme catalysis studied by molecular dynamics simulations
Abstract : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. READ MORE
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4. Computational Protein Evolution : Modeling the Selectivity and Promiscuity of Engineered Enzymes
Abstract : Enzymes are biological catalysts that significantly increase the rate of all biochemical reactions that take place within cells and are essential to maintain life. Many questions regarding their function remain unknown. READ MORE
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5. Molecular Simulation of Enzyme Catalysis and Inhibition
Abstract : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. READ MORE