Search for dissertations about: "hydration entropy"

Showing result 1 - 5 of 10 swedish dissertations containing the words hydration entropy.

  2. 1. Molecular recognition and dynamics in proteins studied by NMR

    Author : Johan Wallerstein; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity; Chemical exchange; Conformational entropy; Entropy; Galectin-3; Isothermal Titration Calorimetry; ITC; Model-free formalism; Molecular recognition; Nuclear Magnetic Resonance; NMR; PGB1; Protein dynamics; Protein–ligand interactions; Proton-transfer reactions; Spin relaxation; Viscosity;

    Abstract : Knowledge of dynamics in protein is very important in the description of protein function and molecular recognition. The thesis investigates protein dynamics on time-scales from milli- to sub-nanosecond, with focus on the latter, using NMR spin relaxation experiments on two proteins, the 138-residue carbohydrate recognition domain of galectin-3 (Gal3C) and the 56-residue B1 domain of bacterial protein G (PGB1). READ MORE

  4. 2. Challenges in Computational Biochemistry: Solvation and Ligand Binding

    Author : Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
    Keywords : Molecular biology; computer simulations; molecular dynamics; solvation free energy; Generalized-Born; Poisson-Boltzmann; ligand binding; binding free energy; linear interaction energy; binding entropy; hydration entropy; Molekylärbiologi;

    Abstract : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. READ MORE

  5. 3. Computational Analysis of Aqueous Drug Solubility – Influence of the Solid State

    Author : Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Keywords : Pharmaceutics; intrinsic solubility; solubility prediction; drug solubility; solid state; melting point; enthalpy of melting; entropy of melting; solvation; free energy of hydration; QSPR; multivariate analysis; PCA; PLS; Galenisk farmaci;

    Abstract : Aqueous solubility is a key parameter influencing the bioavailability of drugs and drug candidates. In this thesis computational models for the prediction of aqueous drug solubility were explored. READ MORE

  6. 4. On Catalytic Mechanisms for Rational Enzyme Design Strategies

    Author : Charlotte Kürten; Per-Olof Syrén; Rudolf Allemann; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; catalytic mechanisms; terpene cyclase; triterpene cyclase; solvent dynamics; protein hydration; thermodynamics; quantum tunneling; polycyclization; natural compounds; ? ?-hydrolase; esterase; amidase; enzyme engineering; biocatalysis; Bioteknologi; Biotechnology;

    Abstract : Enzymes enable life by promoting chemical reactions that govern the metabolism of all living organisms. As green catalysts, they have been extensively used in industry. However, to reach their full potential, engineering is often required, which can benefit from a detailed understanding of the underlying reaction mechanism. READ MORE

  7. 5. Computer simulation of topological and spatial structure in water and aqueous solutions

    Author : Dan Bergman; Ruth M. Lynden-Bell; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physical Chemistry; fysikalisk kemi;

    Abstract : The present thesis concerns molecular-dynamics and expanded-ensemble simulation of topological and spatial structure in water and aqueous solutions.First, methods for analysis of molecular pair configurations using angularly resolved density distributions were considered. READ MORE