Search for dissertations about: "Quantum refinement"
Showing result 1 - 5 of 7 swedish dissertations containing the words Quantum refinement.
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1. Quantum Chemical Interpretation of Protein Crystal Structure
Abstract : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. READ MORE
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2. Computational protein crystallography : How to get the most out of your data
Abstract : It is important to obtain accurate three dimensional structures of molecules and proteins to understand and predict their function and behaviour. X-ray crystallography is the major technique to determine three dimensional structures of proteins. READ MORE
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3. The rational design of lithium insertion materials for battery applications
Abstract : The transition-metal oxide spine1 LiMn2O4 is a promising cathode material for high-capacity lithium-ion batteries. Structure-property relationships pertaining to the electrochemical cycling behaviour of LiMn2O4 have been studied. READ MORE
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4. Bridging the gap between computational chemistry and macromolecular crystallography
Abstract : Knowledge of the atomic structure of biomolecules, such as proteins, is paramount to understanding their function and interactions in the human body. For example, knowledge of the atomic structure of a target protein is crucial for developing drugs that bind strongly to it and thus help cure diverse diseases. READ MORE
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5. Computational Studies of Nitrogenase
Abstract : AbstractNitrogenase is the only enzyme that can convert the inert nitrogen molecule to ammonia, so that it can be used for biomass production and in biosynthetic pathways. It contains a complicated acitve site, composed of eight metal ions, nine sulfur ions and one carbide ion (the FeMo cluster). READ MORE