Sökning: "Alanine chemistry"

Visar resultat 1 - 5 av 27 avhandlingar innehållade orden Alanine chemistry.

  1. 1. Structure and spectroscopy of bio- and nano-materials from first-principles simulations

    Författare :Weijie Hua; Yi LUO; Mauro Stener; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; soft x-ray spectroscopy; bio- and nano-materials; first-principles simulation; host-guest interaction; generalized energy-based fragmentation; Quantum chemistry; Kvantkemi; Spectroscopy; Spektroskopi; SRA - Molecular Bioscience; SRA - Molekylär biovetenskap;

    Sammanfattning : This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on various soft x-ray spectra, ground-state energies and structures of isolated largemolecules, bulk materials, and small molecules in ambient solutions. K-edge near-edge x-ray absorption fine structure (NEXAFS) spectra, x-ray emission spectra, andresonant inelastic x-ray scattering spectra of DNA duplexes have been studied by means oftheoretical calculations at the density functional theory level. LÄS MER

  3. 2. Theoretical modeling of metal- and enzyme catalyzed transformations

    Författare :Jonas Nyhlén; Jan-Erling Bäckvall; Timofei Privalov; Walter Thiel; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. LÄS MER

  4. 3. TRÖGER´S BASE AS SCAFFOLD FOR SYNTHETIC RECEPTORS

    Författare :Carlos Solano; Centrum för analys och syntes; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical chemistry; Organisk kemi; Organic chemistry; Makromolekylär kemi; Macromolecular chemistry; Molecular Recognition; Tröger´s base; Synthetic Receptors; Fysikalisk kemi;

    Sammanfattning : This work focuses on the use of the Tröger´s base as organic scaffold for the construction of synthetic receptors for different classes of organic molecules. The structural properties of the Tröger's base, i.e. chirality, rigidity and curvature, allow for synthetic modifications towards the recognition of different molecules. LÄS MER

  5. 4. Carbohydrate and metabonomic studies by NMR spectroscopy

    Författare :Gustav Nestor; Sveriges lantbruksuniversitet; Sveriges lantbruksuniversitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : NMR spectroscopy can be used to investigate organic and biomolecular structures, both as pure compounds and in complex mixtures. In this thesis NMR spectroscopy was used for carbohydrate and metabonomic studies. LÄS MER

  7. 5. Applications of Molecular Dynamics in Atmospheric and Solution Chemistry

    Författare :Xin Li; Hans Ågren; Ari Laaksonen; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis focuses on the applications of molecular dynamics simulation techniques in the fields of solution chemistry and atmospheric chemistry. The work behind the thesis takes account of the fast development of computer hardware, which has made computationally intensive simulations become more and more popular in disciplines like pharmacy, biology and materials science. LÄS MER