Sökning: "ray circular-dichroism"

Visar resultat 1 - 5 av 25 avhandlingar innehållade orden ray circular-dichroism.

1. 1. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations

   Författare :Auayporn Jiemchooroj; Bo Sernelius; Patrick Norman; Kenneth Ruud; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; van der Waals forces; dispersion forces; dispersion coefficients; polarizability; electronic circular dichroism; Physics; Fysik;

   Sammanfattning : This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipole-dipole dispersion coefficients Δε, and the latter is given in terms of the extinction coefficient. LÄS MER

3. 2. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins

   Författare :Ellen Rieloff; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intrinsically disordered proteins; phosphorylation; simulations; Monte Carlo; molecular dynamics; coarse-graining; atomistic; statherin; small-angle X-ray scattering; circular dichroism;

   Sammanfattning : Intrinsically disordered proteins (IDPs) are involved in many biological processes such as signalling, regulation and recognition. One of the main questions regarding IDPs is how sequence, structure and function are related. LÄS MER

4. 3. Structural characterization of proteins to investigate their roles in diseases: Focus on MID & LTA4H

   Författare :Mahmudul Hasan; Biokemi och Strukturbiologi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Moraxella IgD binding protein; adhesin; leukotriene A4 hydrolase; small angle x-ray scattering; crystallography; circular dichroism;

   Sammanfattning : Protein molecules are responsible for many biological functions in cells. In order to fulfill their various biological roles, these chain-like molecules must fold into precise three-dimensional shapes. The knowledge of accurate molecular structures is a prerequisite for rational drug design and for structure based functional studies. LÄS MER

5. 4. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

   Författare :Stephanie Jephthah; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; force field; Monte Carlo; coarse-grained modeling; simulation; intrinsically disordered protein; histatin 5; small-angle x-ray scattering; circular dichroism; atomistic MD simulations; all-atom protein models;

   Sammanfattning : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. LÄS MER

7. 5. Light Protection in Plants: Characterisation of Violaxanthin de-epoxidase

   Författare :Erik Hallin; Biokemi och Strukturbiologi; []
   Nyckelord :violaxanthin de-epoxidase; cysteine; disulphide bond; function; pH activation; oligomerisation; circular dichroism; crosslinking; small angle x-ray scattering;

   Sammanfattning : Plants and algae need light to drive the photosynthetic machinery. An excess of light will, however, result in damage to the photosynthetic machinery and to the rest of the organism. The surplus of energy, when exposed to light stress is converted into less harmful heat energy through a process called non-photochemical quenching. LÄS MER