Search for dissertations about: "molekyldynamik"

Showing result 1 - 5 of 6 swedish dissertations containing the word molekyldynamik.

  1. 1. Plasticization of Biobased Polymers: A Combined Experimental and Simulation Approach

    Author : Hüsamettin Deniz Özeren; Mikael S. Hedenqvist; Richard Olsson; Fritjof Nilsson; Kim Bolton; KTH; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; plasticization; starch; gluten; simulation; molecular dynamics; glycerol; mjukgörning; stärkelse; gluten; simulering; molekyldynamik; glycerol; Fiber- och polymervetenskap; Fibre and Polymer Science;

    Abstract : The field of bio-based plastics has developed significantly in recent decades and there is an increasing demand for industries to shift from petrochemical to biobased polymers. Biobased polymers offer competitive properties, and in many cases have advantages in terms of cost. READ MORE

  2. 2. Numerical algorithms for high dimensional integration with application to machine learning and molecular dynamics

    Author : Aku Kammonen; Anders Szepessy; Markos Katsoulakis; KTH; []

    Abstract : This thesis contains results on high dimensional integration with two papers, paper I and paper II, presenting applications in machine learning and two papers, paper III and paper IV, presenting applications to molecular dynamics.In paper I we present algorithms based on a Metropolis test for training shallow neural networks with trigonometric activation functions. READ MORE

  3. 3. Theoretical Studies of Drug-Metabolizing Cytochrome P450 Enzymes

    Author : Junhao Li; Yaoquan Tu; Ulf Ryde; KTH; []
    Keywords : Cytochrome P450 enzymes; molecular dynamics; quantum chemistry; structural flexibililty; ONIOM; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : The family of cytochrome P450 enzymes (P450s) belongs to one of the most important enzyme families in the human body. P450s are involved in the synthesis of endogenous compounds and metabolism of exogenous substances. READ MORE

  4. 4. Theoretical Studies of Cytochrome P450

    Author : Patrik Rydberg; Teoretisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    Abstract : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. READ MORE

  5. 5. Interfacial properties of calcium montmorillonite in aqueous solutions : Density functional theory and classical molecular dynamics studies on the electric double layer

    Author : Guomin Yang; Göran Lindbergh; Ivars Neretnieks; Michael Holmboe; Jan Forsman; KTH; []
    Keywords : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; Clay minerals; Bentonite; density functional theory; molecular dynamics; GROMACS; electric double layer; electrolytes; ionic liquids; primitive model; CLAYFF forcefield.; Chemical Engineering; Kemiteknik;

    Abstract : The swelling properties of Bentonite are highly affected by clay content and the clay-water interactions that arise from the ion distribution in the diffuse double layer formed near the charged montmorillonite (or smectite) surfaces. Existing continuum models describing the electric double layers, such as classical Poisson-Boltzmann and DLVO theory, ignore the ion-ion correlations, which are especially important for multivalent ions at high surface charge and ionic strength. READ MORE