Sökning: "binding geometry"

Visar resultat 1 - 5 av 50 avhandlingar innehållade orden binding geometry.

  1. 1. DNA Interactions with Chiral Polyaza-aromatic Ruthenium(II) Complexes

    Författare :Per Lincoln; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; phenanthroline; binding geometry; binding isotherm; DNA; dppz; linear dichroism; intercalation; ruthenium; cooperative binding;

    Sammanfattning : The binding to DNA of a series of chiral ruthenium complexes is studied with optical spectroscopy techniques, including isotropic absorption, linear dichroism (LD) and emission anisotropy as well as steady-state and time-resolved luminescence. The thesis focuses on the ìlight-switchî complex [Ru(phen)2dppz]2+ which binds to DNA by intercalation and luminesces when bound to DNA but not in pure buffer solution (phen=1,10-phenanthroline; dppz=dipyrido[3,2-a:2',3'-c]phenazine). LÄS MER

  3. 2. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER

  4. 3. Tight-Binding Modelling of Deep Eutectic Solvent-Based Lithium Battery Electrolytes

    Författare :Mirna Alhanash; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; xTB; tight-binding; deep eutectic solvent; electrolyte.;

    Sammanfattning : In recent years, there has been a growing interest in utilizing liquid electrolytes such as deep eutectic solvents (DES) as electrolytes for lithium batteries, owing to their numerous advantageous properties, including ease of preparation, tunability, wide electrochemical stability windows, and low vapor pressures. However, an aspect that remains poorly understood is the intricate relationship between the local structural symmetry, entropy, and the macroscopic properties of DES electrolytes. LÄS MER

  5. 4. Molecular Recognition Mechanisms: Thermodynamics and Polarization Spectroscopy of DNA--Intercalator Complexes

    Författare :Hans-Christian Becker; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; groove-binding; DNA; intercalation; linear dichroism; polarization spectroscopy; thermodynamics; enthalpy--entropy compensation;

    Sammanfattning : Mechanisms for molecular recognition in DNA--intercalator complexes have been investigated by optical spectroscopy. The effect of electrical charge on binding geometry and binding thermodynamics was studied using 2,7-diazapyrene (DAP) and its N-methylated cations DAP+ and DAP2+ as model ligands. LÄS MER

  7. 5. Recognition and Visualization of Nucleic Acids

    Författare :Marcus Wilhelmsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intercalation; cyanine dye; ruthenium; polarized spectroscopy; threading; groove-binding; kinetics; genetic screening; DNA; fluorescent base analogue;

    Sammanfattning : The work presented in this Thesis focuses on the interaction between nucleic acids and small molecules, as well as binding or incorporation of reporter chromophores into nucleic acids. The results could help in studying and understanding processes that are fundamental to describe mechanisms behind a genetic disorder. LÄS MER