Search for dissertations about: "theoretical modeling"

Showing result 21 - 25 of 495 swedish dissertations containing the words theoretical modeling.

  2. 21. Quantum Chemical Cluster Modeling of Enzymatic Reactions

    Author : Rongzhen Liao; Fahmi Himo; Robert Deeth; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; cluster approach; density functional theory; B3LYP; enzyme; mechanism; dinuclear; trinuclear; zinc; tungsten; hydrolysis; decarboxylation; formaldehyde oxidation; hydration; methyl transfer; Quantum chemistry; Kvantkemi; organisk kemi; Organic Chemistry;

    Abstract : The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. READ MORE

  4. 22. Modeling of inorganic ions in aqueous solution

    Author : Vidar Aspelin; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molekylsimulering; statistisk mekanik; termodynamik; oorganiska joner; vattenlösningar; Kirkwood-Buff-teori; beräkningar av fri energi; molecular simulation; statistical mechanics; thermodynamics; inorganic ions; aqueous solutions; Kirkwood-Buff theory; free energy calculations;

    Abstract : Essentially all chemical processes and reactions occurring in the environment take place in the presence of ions. In water, ions set the conditions for how other dissolved particles interact. Ions are also directly involved in chemical reactions affecting the climate such as ozone depletion. READ MORE

  5. 23. Modeling and simulation of intrinsically disordered proteins

    Author : Joao Henriques; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

    Abstract : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. READ MORE

  6. 24. Prediction, modeling, and refinement of protein structure

    Author : Per Larsson; Arne Elofsson; Erik Lindahl; Barry Honig; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein structure prediction; Multiple alignments; Quality assessment; Molecular dynamics; Implicit solvent; Refinement; Bioinformatics; Bioinformatik; Bioinformatics; Bioinformatik; Statistical mechanics; Statistisk mekanik; Biochemistry; biokemi;

    Abstract : Accurate predictions of protein structure are important for understanding many processes in cells. The interactions that govern protein folding and structure are complex, and still far from completely understood. However, progress is being made in many areas. Here, efforts to improve the overall quality of protein structure models are described. READ MORE

  7. 25. Learning-by-modeling : Novel Computational Approaches for Exploring the Dynamics of Learning and Self-governance in Social-ecological Systems

    Author : Emilie Lindkvist; Maja Schlüter; Jon Norberg; Örjan Ekeberg; James Dyke; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; Complex adaptive systems; Renewable resources; Adaptive management; Small-scale fisheries; Artificial intelligence; Reinforcement learning; Agent-based modeling; agent-baserade modeller; artificiell intelligens; social-ekologiska system; komplexa adaptiva system; förnyelsebara naturresurser; adaptiv förvaltning; Sustainability Science; vetenskap om hållbar utveckling;

    Abstract : As a consequence of global environmental change, sustainable management and governance of natural resources face critical challenges, such as dealing with non-linear dynamics, increased resource variability, and uncertainty. This thesis seeks to address some of these challenges by using simulation models. READ MORE