Sökning: "Chemical shift prediction"

Visar resultat 1 - 5 av 6 avhandlingar innehållade orden Chemical shift prediction.

  1. 1. Deciphering Carbohydrate Structure : From NMR Chemical Shifts to Conformational Analysis

    Författare :Kevin M. Dorst; Göran Widmalm; Martina Delbianco; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NMR chemical shift prediction; Structural elucidation; Conformational studies; NMR spectroscopy; MD simulations; Organic Chemistry; organisk kemi;

    Sammanfattning : Carbohydrates are ubiquitous in nature and exhibit a multitude of roles. Besides nucleic and amino acids, they can be regarded as the third alphabet of life. They are used as energy source to fuel the cells, as structural building blocks and play a key role in cellular recognition processes. LÄS MER

  3. 2. Plasticization of Biobased Polymers: A Combined Experimental and Simulation Approach

    Författare :Hüsamettin Deniz Özeren; Mikael S. Hedenqvist; Richard Olsson; Fritjof Nilsson; Kim Bolton; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; plasticization; starch; gluten; simulation; molecular dynamics; glycerol; mjukgörning; stärkelse; gluten; simulering; molekyldynamik; glycerol; Fiber- och polymervetenskap; Fibre and Polymer Science;

    Sammanfattning : The field of bio-based plastics has developed significantly in recent decades and there is an increasing demand for industries to shift from petrochemical to biobased polymers. Biobased polymers offer competitive properties, and in many cases have advantages in terms of cost. LÄS MER

  4. 3. Assembling and Unraveling Carbohydrates Structures : Conformational analysis of synthesized branched oligosaccharides

    Författare :Thibault Angles d'Ortoli; Göran Widmalm; Christian Marcus Pedersen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Convergent carbohydrate synthesis; Super-armed donors; Glycosylation; Conformational analysis; NMR; Chemical shift prediction; organisk kemi; Organic Chemistry;

    Sammanfattning : Advances in the elaboration of vaccines and enzyme inhibitors rely on acquiring more knowledge about protein-carbohydrate binding events. Furthermore, the relationships between biological function and the three-dimensional properties of large glycans can be studied by focusing on the structural components they contained, namely, by scaling down the system under analysis. LÄS MER

  5. 4. Pulse Propagation in Nonlinear Media and Photonic Crystals

    Författare :Victor Kimberg; Faris Gelmukhanov; Shaul Mukamel; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Photonic Crystals; Nonlinear optics; X-ray spectroscopy; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : The present thesis is devoted to theoretical studies of pulse propagation of light through linear and nonlinear media, and of light-induced nuclear dynamics. The first part of the thesis addresses propagation of light pulses in linear periodical media - photonic crystals. LÄS MER

  7. 5. Having a New Pair of Glasses : Applying Systemic Accident Models on Road Safety

    Författare :Yu-Hsing Huang; Erik Hollnagel; Pietro Carlo Cacciabue; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; accident model; road safety; accident prevention; accident analysis; Cognitive science; Kognitionsvetenskap;

    Sammanfattning : The main purpose of the thesis is to discuss the accident models which underlie accident prevention in general and road safety in particular, and the consequences of relying on a particular model have for actual preventive work. The discussion centres on two main topics. LÄS MER