Sökning: "quantum refinement"
Visar resultat 1 - 5 av 7 avhandlingar innehållade orden quantum refinement.
1. Quantum Chemical Interpretation of Protein Crystal Structure
Sammanfattning : 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. LÄS MER
2. Computational protein crystallography : How to get the most out of your data
Sammanfattning : 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. LÄS MER
3. The rational design of lithium insertion materials for battery applications
Sammanfattning : 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. LÄS MER
4. Bridging the gap between computational chemistry and macromolecular crystallography
Sammanfattning : 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. LÄS MER
5. Computational Studies of Nitrogenase
Sammanfattning : 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). LÄS MER
