Sökning: "QM"

Visar resultat 6 - 10 av 44 avhandlingar innehållade ordet QM.

  1. 6. Cellulases from Trichoderma reesei QM 9414 : enzymatic and structural properties

    Författare :Lars G. Fägerstam; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  3. 7. Cellulases from Trichoderma viride QM 9414

    Författare :Ulf Håkansson; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : .... LÄS MER

  4. 8. Calculations of accurate energies in proteins with QM/MM methods

    Författare :Jimmy Heimdal; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Accurate calculation of energies for protein reactions is a hard problem. There are many reasons for wanting to calculate these energies, e.g. ligand design and the study of enzyme reactions. LÄS MER

  5. 9. Quantum and quantum-classical calculations of core-ionized molecules in varied environments

    Författare :Tuomas Löytynoja; Hans Ågren; Jukka Tulkki; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Electron spectroscopy; UPS; XPS; photodissociation; binding energy; ionization potential; computational; electronic structure; self-consistent field; DFT; QM MM; gas phase; liquid; solution; physisorption; metallic surface; polymer; charge transfer; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. LÄS MER

  7. 10. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions

    Författare :Edvin Erdtman; Leif Eriksson; Tore Brinck; Örebro universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; 5-Aminolevulinic acid; tautomerization; PDT; DFT; MM; QM MM; Porphobilinogen synthase; Uroporphyrinogen III decarboxylase; membrane penetration; enzyme mechanism; Biophysical chemistry; Biofysikalisk kemi; Quantum chemistry; Kvantkemi; Theoretical chemistry; Teoretisk kemi; Fysikalisk kemi; Physical Chemistry; Biochemistry; Biokemi;

    Sammanfattning : 5-aminolevulinic acid (5-ALA) and derivatives thereof are widely usedprodrugs in treatment of pre-malignant skin diseases of the cancer treatmentmethod photodynamic therapy (PDT). The target molecule in 5-ALAPDTis protoporphyrin IX (PpIX), which is synthesized endogenously from5-ALA via the heme pathway in the cell. LÄS MER