Sökning: "solvation effects"

Visar resultat 1 - 5 av 27 avhandlingar innehållade orden solvation effects.

  1. 1. Development and Application of a First Principle Molecular Model for Solvent Effects

    Detta är en avhandling från Avdelningen för teoretisk kemi

    Författare :Anders Öhrn; Lund University.; Lunds universitet.; [2008]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; magnetisk resonans; Fysikalisk kemi; Physical chemistry; gränsskikt; Ytkemi; Surface and boundary layery chemistry; spektroskopi; egenskaper elektriska; magnetiska och optiska ; supraledare; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; magnetic and optical properties; Kemi; Condensed matter:electronic structure; electrical; Solvent model; Solvochromatic shift; Chemistry; Solvent effects; Solvation; Intermolecular interactions; Quantum chemistry; Statistical mechanics;

    Sammanfattning : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. LÄS MER

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

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Sami Amira; Uppsala universitet.; [2005]
    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; NATURAL SCIENCES Chemistry Inorganic chemistry; NATURVETENSKAP Kemi 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

  3. 3. Theoretical studies of protein-ligand binding

    Detta är en avhandling från Lund University (Media-Tryck)

    Författare :Majda Misini Ignjatovic; Lund University.; Lunds universitet.; [2019-06-05]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

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

    Detta är en avhandling från Department of Theoretical Chemistry, Lund University

    Författare :Pär Söderhjelm; Lund University.; Lunds universitet.; [2009]
    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. 5. Light interactions in flexible conjugated dyes

    Detta är en avhandling från Linköping, Sweden : Linköping University Electronic Press

    Författare :Jonas Sjöqvist; Linköpings universitet.; Linköpings universitet.; [2014]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; QM MM; solvation effects; absorption spectroscopy; fluorescence spectrosocopy; infrared spectroscopy; Raman spectroscopy; stokes shift; conjugated polyelectrolytes;

    Sammanfattning : In this thesis methodological developments have been made for the description of flexible conjugated dyes in room temperature spectrum calculations.The methods in question target increased accuracy and efficiency by combining classical molecular dynamics (MD) simulations with time-dependent response theory spectrum calculations. LÄS MER