Sökning: "QM"
Visar resultat 6 - 10 av 44 avhandlingar innehållade ordet QM.
6. Cellulases from Trichoderma reesei QM 9414 : enzymatic and structural properties
Sammanfattning : .... LÄS MER
7. Cellulases from Trichoderma viride QM 9414
Sammanfattning : .... LÄS MER
8. Calculations of accurate energies in proteins with QM/MM methods
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
9. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
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
10. 5-Aminolevulinic acid and derivatives thereof : properties, lipid permeability and enzymatic reactions
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