Search for dissertations about: "water solvation"

Showing result 1 - 5 of 55 swedish dissertations containing the words water solvation.

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

   Author : Daniel Spångberg; Kersti Hermansson; Philippe Bopp; Uppsala universitet; []
   Keywords : 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;

   Abstract : 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. READ MORE

4. 2. Core Level Spectroscopy of Water and Ice

   Author : Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

   Abstract : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. READ MORE

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

   Author : Sami Amira; Kersti Hermansson; Imre Bako; Uppsala universitet; []
   Keywords : 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;

   Abstract : 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). READ MORE

6. 4. Solvation properties of proteins in membranes

   Author : Anna CV Johansson; Erik Lindahl; Mounir Tarek; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; membrane protein; lipid bilayer; free energy; solvation; insertion; molecular dynamics simulations; protein mass fraction; Theoretical chemistry; Teoretisk kemi; Biochemistry; biokemi;

   Abstract : Knowledge about the insertion and stabilization of membrane proteins is a key step towards understanding their function and enabling membrane protein design. Transmembrane helices are normally quite hydrophobic to insert efficiently, but there are many exceptions with unfavorable polar or titratable residues. READ MORE

7. 5. Theoretical studies of protein-ligand binding

   Author : Majda Misini Ignjatovic; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

   Abstract : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. READ MORE