Sökning: "solvation parameters"

Visar resultat 1 - 5 av 18 avhandlingar innehållade orden solvation parameters.

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

    Författare :Pär Söderhjelm; Beräkningskemi; []
    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

  3. 2. In silico methods to prioritize chemicals with high exposure potential

    Författare :Efstathios Reppas Chrysovitsinos; Matthew MacLeod; Anna Sobek; Michael Matthies; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; free energy relationship; solvation parameters; polymers; materials; partitioning; octanol; Arctic contaminants; AMAP; POPs; Stockholm Convention; vPvB; REACH; OECD; QSAR; planetary boundaries; persistence; bioaccumulation; long-range transport; Applied Environmental Science; tillämpad miljövetenskap;

    Sammanfattning : Chemicals offer a wide range of desired functions and are used in a variety of consumer goods and industrial sectors. The number of individual synthetic organic chemicals produced and the total global chemical production volume are increasing. LÄS MER

  4. 3. Emissions of organic compounds from technosphere articles : Measurements and modeling of mass transfer from consumer goods and building materials to air and water

    Författare :Tomas Holmgren; Peter Haglund; Martin Scheringer; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Emission; model; DINP; DINCH; TiBP; TPP; Vinyl flooring; flat screen displays; LCD screen; concrete; Abraham solvation parameters; Piringer equation; linear free energy relation;

    Sammanfattning : This thesis describes the development of a generic model for predicting the emissions of organic compounds from materials used in the manufacture of various goods and products. Many products contain organic substances that are not bound to the matrix formed by their constituent materials and are thus able to dissociate from the material and become transferred into the surrounding environment. LÄS MER

  5. 4. Luminescence properties of flexible conjugated dyes

    Författare :Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

    Sammanfattning : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. LÄS MER

  7. 5. Light interactions in flexible conjugated dyes

    Författare :Jonas Sjöqvist; Patrick Norman; Per-Olof Åstrand; Linköpings universitet; []
    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