Search for dissertations about: "theoretical modelling"

Showing result 1 - 5 of 339 swedish dissertations containing the words theoretical modelling.

  1. 1. Theoretical studies of porphyrin proteins

    University dissertation from Emma Sigfridsson, Department of theoretical Chemistry, Chemical Centre

    Author : Emma Sigfridsson; Lunds universitet.; Lund University.; [2001]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular mechanics; quantum chemical calculations; electrostatic potential charges; atomic charges; ferrochelatase; cytochrome; myoglobin; Porphyrin; haem; QM MM; reorganisation energy; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Abstract : Popular Abstract in Swedish Hemoglobin, det protein som transporterar syre i blodet är förmodligen det mest välkända proteinet. Det är ett av många exempel på porfyrinproteiner, dvs. proteiner med en porfyrinring i det aktiva centrat. Porfyrinen kan binda en metalljon i mitten av ringen. READ MORE

  2. 2. Modelling Chemical Reactions Theoretical Investigations of Organic Rearrangement Reactions

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Per-Erik Larsson; Uppsala universitet.; [2003]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; Quantum Chemistry; Kvantkemi;

    Abstract : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. READ MORE

  3. 3. Electrostatic Interactions In and Between Biomolecules

    University dissertation from Theoretical Chemistry, Lund University

    Author : Mikael Lund; Lunds universitet.; Lund University.; [2006]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Fysikalisk kemi; Physical chemistry; Protein-protein interactions; Molecular modelling; Proton binding; Protein electrostatics; Monte Carlo simulation; Charge regulation; Teoretisk kemi; kvantkemi;

    Abstract : Popular Abstract in Swedish Elektrostatiske vekselvirkninger mellem biomolekyler er vigtige, ikke bare i biologiske systemer, men også i flere tekniske sammenhænge. I denne afhandling studereres en række forskellige egenskaber, relevant for særligt proteiner. READ MORE

  4. 4. Theoretical studies of protein-ligand binding

    University dissertation from Lund University (Media-Tryck)

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

    Abstract : 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. READ MORE

  5. 5. Modelling organometallic reactions : a quantum chemical study of some oxidative addition reactions

    University dissertation from Stockholm : Stockholm University

    Author : Mats Svensson; Stockholms universitet.; [1994]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Kvantkemi;

    Abstract : .... READ MORE