Sökning: "electrostatic repulsion"

Visar resultat 1 - 5 av 42 avhandlingar innehållade orden electrostatic repulsion.

1. 1. Molecular associations and transport properties of amphiphiles and gastrointestinal mucin in aqueous solution

   Författare :Géraldine Lafitte; Fysikalisk kemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysikalisk kemi; transport properties; diffusion NMR; Magnetic resonance imaging; Physical chemistry; hydrophobic association; electrostatic repulsion; gel; Mucin; Surfactant;

   Sammanfattning : An effective uptake/absorption of drug formulations involve many processes; one being the transport of the active molecule through the mucus layer. The mucus layer is a complex mixture of biological molecules. Among them, mucin is the molecule that mainly provides the gel properties of the layer. LÄS MER

3. 2. Modeling of intra- and intermolecular potentials

   Författare :Stevica Brdarski; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi;

   Sammanfattning : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. LÄS MER

4. 3. A first-principles approach to protein–ligand interaction

   Författare :Pär Söderhjelm; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; solvation; exchange repulsion; polarizable force fields; polarization; molecular mechanics; quantum chemistry; intermolecular interactions; protein–ligand interaction;

   Sammanfattning : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. LÄS MER

5. 4. Polyelectrolyte Brush Electrodes for Protein Capture and Release

   Författare :Gustav Ferrand-Drake Del Castillo; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; pH-responsive interfaces; Polyelectrolyte brushes; protein immobilization; electrochemistry.;

   Sammanfattning : Stimuli-responsive polyelectrolyte brushes switch as a function of pH between a charged and neutral state that affects their electrostatic interactions with other charged molecules like proteins. Adjustment of the pH results in the binding of large quantities of proteins making polyelectrolyte brushes widely used as biointerfaces. LÄS MER

7. 5. Making sense of adsorption : Attempting to explain the adsorption of histatin 5 with models, metaphors, and machines

   Författare :Kristin Hyltegren; Beräkningskemi; []
   Nyckelord :Intrinsically Disordered Proteins; histatin 5; adsorption; ellipsometry; Monte Carlo simulations; coarse graining; charge regulation;

   Sammanfattning : This thesis summarises two studies in which the main purpose was to find out how and why the amount of the protein histatin 5 that adsorbs to negatively charged surfaces changes with pH and ionic strength. Histatin 5 is an intrinsically disordered saliva protein, and in the oral environment it adsorbs to tooth enamel. LÄS MER