Essays about: "molecular modeling"

Showing result 16 - 20 of 29 essays containing the words molecular modeling.

  1. 16. The influence of astrocytes and their culturing environment on blood-brain barrier modeling in a microfluidic chip

    University essay from Lunds universitet/Avdelningen för Biomedicinsk teknik

    Author : Michaela Hällevall; [2017]
    Keywords : Blood-brain barrier; Organs-on-chip; BBB-on-chip; Astrocytes; Hydrogels; Microfluidics; Technology and Engineering;

    Abstract : The blood-brain barrier (BBB) is a highly selective barrier separating the brain from the circulatory system. The physical barrier is built up by a monolayer of endothelial cells, which is the main component used for in vitro modeling. READ MORE

  3. 17. Computational Design of an Enzyme-catalyzed Diels-Alder reaction

    University essay from KTH/Skolan för kemivetenskap (CHE)

    Author : Max Pettersson; [2016]
    Keywords : Diels-Alderase; Enzyme design; Catalysis; Computational chemistry; Molecular modelling;

    Abstract :    The Diels-Alder is an important reaction that is one of the primary tools for synthesizing cyclic carbon structures, while simultaneously introducing up to four stereocenters in the resulting product. Not only is it a widely explored reaction in organic chemistry, but a vital tool in industry to construct novel compounds for pharmacological applications. READ MORE

  4. 18. A search for novel functions in the auxin metabolic pathway

    University essay from SLU/Dept. of Forest Genetics and Plant Physiology

    Author : Ilias El Houari; [2016]
    Keywords : molecular biology; plant physiology; auxin; phytohormones; genetic screening; ethyl methanesulfonate; mapping-by-sequencing; CRISPR Cas9; confocal microscopy;

    Abstract : Auxins are one of the oldest phytohormones known to us, as studies on its physiological effects date back to the end of the nineteenth century. The cardinal auxin in plants is IAA, and attempts have been made to elucidate its biosynthesis and activity for over 70 years. READ MORE

  5. 19. Numerical approaches to solving the time-dependent Schrödinger equation with different potentials

    University essay from Uppsala universitet/Avdelningen för beräkningsvetenskap

    Author : Lina Viklund; Louise Augustsson; Jonas Melander; [2016]
    Keywords : ;

    Abstract : This project is an immersive study in numerical methods, focusing on quantum molecular dynamics and methods for solving the time-dependent Schrödinger equation. First the Schrödinger equation was solved with finite differences and a basic propagator in time, and it was then concluded that this method is far too slow and compuationally heavy for its use to be justified for this type of problem. READ MORE

  6. 20. Multi-energy well kinetic modeling of novel PAH formation pathways in flames

    University essay from KTH/Kraft- och värmeteknologi

    Author : Nicola Giramondi; [2016]
    Keywords : Polycyclic Aromatic Hydrocarbons; soot; laminar flame; flame calculation; quantum chemical calculation; non-equilibrium kinetic modeling.;

    Abstract : Polycyclic Aromatic Hydrocarbons (PAHs) are harmful by-products formed during combustion of hydrocarbons under locally fuel-rich conditions followed by incomplete combustion. PAHs act as precursors during the formation of soot. PAHs and soot are harmful for human health and legislation limits the emission of unburned hydrocarbons and soot. READ MORE