Search for dissertations about: "QM MM"
Showing result 1 - 5 of 25 swedish dissertations containing the words QM MM.
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1. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
Abstract : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. READ MORE
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2. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions
Abstract : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. READ MORE
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3. Reaction mechanism of metalloenzymes studied by theoretical methods
Abstract : Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. READ MORE
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4. Calculations of accurate energies in proteins with QM/MM methods
Abstract : Accurate calculation of energies for protein reactions is a hard problem. There are many reasons for wanting to calculate these energies, e.g. ligand design and the study of enzyme reactions. READ MORE
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5. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
Abstract : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. READ MORE