Search for dissertations about: "NMR simulations"

Showing result 1 - 5 of 64 swedish dissertations containing the words NMR simulations.

  1. 1. Conformations of Flexible Oligosaccharides Molecular Simulations and NMR spectroscopy

    University dissertation from Stockholm : Department of Organic Chemistry, Stockholm University

    Author : Robert Pendrill; Stockholms universitet.; [2013]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrates; Oligosaccharide; Conformation; NMR spectroscopy; MD simulations; Organic Chemistry; organisk kemi;

    Abstract : The conformational preferences of several oligosaccharides are investigated herein using a combination of NMR spectroscopy and molecular dynamics (MD) simulations, focusing on the torsion angles associated with the glycosidic linkages.Strategies for obtaining usable J-HMBC spectra for carbons with an adjacent 13C label are described. READ MORE

  2. 2. NMR spectroscopy and MD simulations of carbohydrates

    University dissertation from Stockholm : Department of Organic Chemistry, Stockholm University

    Author : Elin Säwén; Stockholms universitet.; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NMR specroscopy; MD simulations; carbohydrates; NATURAL SCIENCES Chemistry Organic chemistry; NATURVETENSKAP Kemi Organisk kemi; organisk kemi; Organic Chemistry;

    Abstract : Knowledge about the structure, conformation and dynamics of carbohydrates is important in our understanding of the way carbohydrates function in biological systems, for example in intermolecular signaling and recognition. This thesis is a summary of five papers studying these properties in carbohydrate-containing molecules with NMR spectroscopy and molecular dynamics simulations. READ MORE

  3. 3. Structure determination of ribosomal proteins and development of new methods in biomolecular NMR

    University dissertation from Stockholm : Bioteknologi

    Author : Magnus Helgstrand; KTH.; [2001]
    Keywords : nuclear magnetic resonance; structure determination; ribosomal proteins; NMR simulations; NMR theory; NMR assignment software; semiautomatic assignment;

    Abstract : This thesis concerns different areas of biomolecular nuclearmagnetic resonance spectroscopy (NMR). In the first part of thethesis a new formalism for simulations of NMR pulse sequencesis introduced. The formalism is derived both from classicalmechanics and quantum mechanics and is presented forhomonuclear and heteronuclear spin systems. READ MORE

  4. 4. Conformational Dynamics of Carbohydrates Studied by NMR Spectroscopy and Molecular Simulations

    University dissertation from Stockholm : Institutionen för organisk kemi

    Author : Jennie Östervall; Stockholms universitet.; [2006]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrates; NMR; Molecular Dynamics; Conformation; Dynamics; Residual Dipolar Couplings; Cyclodextrins; Oligosaccharides; NATURAL SCIENCES Chemistry Organic chemistry; NATURVETENSKAP Kemi Organisk kemi;

    Abstract : Carbohydrates play important roles in biological processes. Their function is closely related to their conformation. In this thesis, conformational studies of carbohydrates by NMR spectroscopy and molecular dynamics computer simulations are described. READ MORE

  5. 5. The sweet side of molecular structure : NMR spectroscopic studies of glycans and their interactions with proteins

    University dissertation from Stockholm : Department of Organic Chemistry, Stockholm University

    Author : Christoffer Hamark; Stockholms universitet.; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; bioorganic chemistry; glycans; ligand-based NMR; molecular simulations; protein-carbohydrate interactions; lectins; carbohydrate conformations; 77Se NMR; structure-reactivity relationships; super-armed donors; Organic Chemistry; organisk kemi;

    Abstract : In this thesis, within the topic of bioorganic chemistry, the molecular structure of carbohydrates has been studied. Carbohydrates, or glycans, are ubiquitous biomolecules exhibiting a wide range of biological roles. READ MORE