Sökning: "Empirical Valence Bond"

Visar resultat 11 - 15 av 19 avhandlingar innehållade orden Empirical Valence Bond.

  1. 11. Computational modelling of enzyme selectivity

    Författare :Paul Bauer; Shina Caroline Lynn Kamerlin; Mikael Widersten; Kenneth Ruud; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; enantiomer; epoxide hydrolase; chiral catalysis; empirical valence bond approach; method development; Biokemi; Biochemistry;

    Sammanfattning : 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. LÄS MER

  3. 12. Enzyme Cold Adaptation through Evolution of Protein Flexibility

    Författare :Jaka Sočan; Johan Åqvist; Hugo Gutiérrez-de-Terán; Janez Mavri; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; EVB; Empirical valence bond method; Pancreatic elastase; α-amylase; Enzyme catalysis; Enzyme evolution; Cold adaptation; Temperature dependence of catalytic rates; Psychrophilic enzyme; Molekylär biovetenskap; Molecular Life Sciences;

    Sammanfattning : What lives, evolves. Macromolecular catalysis is a process, central to both evolutionary and metabolic aspect of life, as it provides a systematic bias favouring certain chemical processes. LÄS MER

  4. 13. Single-photon multiple ionisation of atoms and molecules investigated by coincidence spectroscopy : Site-specific effects in acetaldehyde and carbon dioxide

    Författare :Sergey Zagorodskikh; Raimund Feifel; Vitali Zhaunerchyk; Melanie Mucke; Maria Novella Piancastelli; Tom Field; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; acetaldehyde; carbon dioxide; xenon; electron correlation; double ionisation; triple ionisation; core-valence ionisation; site-specific Auger decay; multiple Auger decay; branching ratios; site-specific photodissociation; molecular rearrangement; time-of-flight multi-electron-ion coincidence spectroscopy; synchrotron radiation; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In this thesis, multiple ionisation processes of free atoms and molecules upon single photon absorption are studied by means of a versatile multi-electron-ion coincidence spectroscopy method based on a magnetic bottle, primarily in combination with synchrotron radiation. The latter offered the possibility to access not only valence but also core levels, revealing processes, which promote the target systems into different charge states. LÄS MER

  5. 14. From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide

    Författare :de Gracia Triviño Juan Angel; Mårten S. G. Ahlquist; Aleksandra Vojvodic; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : The industrial revolution thrived our society to great technological advancement and a shift from an agrarian to an industrial society. Besides this fact, the side effect has been the development of a society highly dependent on energy, and the main sources of energy are based on non-renewable fossil fuels. LÄS MER

  7. 15. Computational prediction of receptor-ligand binding affinity in drug discovery

    Författare :John Marelius; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Sammanfattning : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. LÄS MER