Search for dissertations about: "quantum refinement"

Showing result 1 - 5 of 7 swedish dissertations containing the words quantum refinement.

  2. 1. Quantum Chemical Interpretation of Protein Crystal Structure

    Author : Kristina Nilsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

    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

  4. 2. Computational protein crystallography : How to get the most out of your data

    Author : Justin Bergmann; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Hirshfeld atom refinement HAR ; ; quantum refinement; protein crystallography; X-ray crystallography; neutron crystallography; nitrogenase; acetylcholin esterase; triose isomerase;

    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

  5. 3. The rational design of lithium insertion materials for battery applications

    Author : Helena Berg; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; cathode materials; lithium manganese oxide; in situ neutron diffraction; Rietveld refinement; band-structure calculations; Kemi; Chemistry; Kemi; Inorganic Chemistry; oorganisk kemi;

    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

  6. 4. Bridging the gap between computational chemistry and macromolecular crystallography

    Author : Octav Caldararu; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Protein structure; X-ray crystallography; Neutron crystallography; Quantum mechanics; QM MM; Quantum refinement; Ensemble refinement; Water structure;

    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

  7. 5. Computational Studies of Nitrogenase

    Author : Lili Cao; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; nitrogenase; QM MM; quantum refinement; FeMo cluster; E4 state; N2 binding; V-nitrogenase; P-cluster; S2B dissociation; broken-symmetry state; homocitrate; DFT; protonation state; disorder; ComQumX-2QM;

    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