Sökning: "AQUEOUS SOLVATION"

Visar resultat 1 - 5 av 29 avhandlingar innehållade orden AQUEOUS SOLVATION.

  1. 1. On the Thermodynamic Solvation of Biomolecules in Solution

    Författare :Stefan Hervö Hansen; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Solubility; Solvation; Aggregation; Statistical thermodynamics; Molecular dynamics; Monte Carlo simulations; Free energy calculations; Energy-representation theory of solvation; Proteins; Salt bridges; Caffeine;

    Sammanfattning : The topic solvation thermodynamics is an important aspect of chemistry, dealing with the effects introduced by solvents onto solutes. In particular, biological systems are highly heterogeneous in their choice of solvent typically characterized by either being in a polar or non-polar environment. LÄS MER

  3. 2. Cation Solvation in Water and Acetonitrile from Theoretical Calculations

    Författare :Daniel Spångberg; Kersti Hermansson; Philippe Bopp; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; molecular dynamics; ab initio; lithium; sodium; magnesium; aluminum; metal ion; water; acetonitrile; solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : Metal ions solvated in aqueous, non-aqueous, and mixtures of solvents occur in many chemical contexts, for example in electrochemical applications and solvent separation. Solvated ions appear in high concentration in the living organisms, where their presence or absence can fundamentally alter the functions of life. LÄS MER

  4. 3. Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water

    Författare :Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; Car-Parrinello molecular dynamics simulations; ab initio calculations; ion; copper; aluminium; metal ion; water; aqueous solution; solvation; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). LÄS MER

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

    Författare :Carola Wassvik; Per Artursson; Anders G Holmén; Valentino J. Stella; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  7. 5. Aqueous Solutions as seen through an Electron Spectrometer : Surface Structure, Hydration Motifs and Ultrafast Charge Delocalization Dynamics

    Författare :Niklas Ottosson; Svante Svensson; Olle Björneholm; Gunnar Öhrwall; Clemens Heske; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Water; Aqueous solutions; Ions; Molecular Hydration; Electron dynamics; Atmospheric Chemistry; Hydrolysis; Acid-Base Chemistry; Interatomic Coulombic Decay; ICD; Liquid Micro-Jet; X-ray Photoelectron Spectroscopy; XPS; Auger Electron Spectroscopy; AES; MAX-lab; BESSY; Physics; Fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In spite of their high abundance and importance, aqueous systems are enigmatic on the microscopic scale. In order to obtain information about their geometrical and electronic structure, simple aqueous solutions have been studied experimentally by photo- and Auger electron spectroscopy using the novel liquid micro-jet technique in conjunction with synchrotron radiation. LÄS MER