Search for dissertations about: "QM MM"

Showing result 1 - 5 of 20 swedish dissertations containing the words QM MM.

  1. 1. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

    University dissertation from Lund University, Faculty of Science, Department of Chemistry, Division of Theoretical Chemistry

    Author : Martin Olsson; Lunds universitet.; Lund University.; [2018-02]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

    Abstract : Proteiner är en av människokroppens byggstenar och har en mängd viktiga ochnödvändiga biologiska funktioner genom att delta i kemiska reaktioner och processer.De flesta proteiner har en bindningsficka som styr proteinets biologiska funktiongenom bindning av andra molekyler. READ MORE

  2. 2. 5-Aminolevulinic acid and derivatives thereof properties, lipid permeability and enzymatic reactions

    University dissertation from Örebro : Örebro universitet

    Author : Edvin Erdtman; Örebro universitet.; [2010]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Chemistry Physical chemistry Biophysical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi Biofysikalisk kemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry; NATURVETENSKAP Kemi Teoretisk kemi; Fysikalisk kemi; Physical Chemistry; Biochemistry; Biokemi; 5-Aminolevulinic acid; tautomerization; PDT; DFT; MM; QM MM; Porphobilinogen synthase; Uroporphyrinogen III decarboxylase; membrane penetration; enzyme mechanism;

    Abstract : 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. READ MORE

  3. 3. Reaction mechanism of metalloenzymes studied by theoretical methods

    University dissertation from Lund University, Faculty of Science, Department of Chemistry, Division of Theoretical Chemistry

    Author : Geng Dong; Lunds universitet.; Lund University.; [2018-05]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

    Abstract : Metalloenzymes are proteins that contain one or more metal ions bound to protein. They constitute about one-third of all enzymes known so far and they often perform hard chemical reactions involving small substrates, like H2 and N2. In our research, we focus on those metal ions that are located in the active sites and perform redox reactions, i.e. READ MORE

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

    University dissertation from Lund University, Faculty of Science, Department of Chemistry, Division of Theoretical Chemistry

    Author : Jimmy Heimdal; Lunds universitet.; Lund University.; [2010]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Popular Abstract in Swedish Många har frågat mig vad mitt doktorandprojekt egentligen handlar om. Mitt svar brukar variera beroende på hur insatt personen ifråga är. READ MORE

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

    University dissertation from KTH Royal Institute of Technology

    Author : Tuomas Löytynoja; KTH.; [2018]
    Keywords : 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; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : 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. READ MORE