Search for dissertations about: "GROMACS"

Showing result 6 - 9 of 9 swedish dissertations containing the word GROMACS.

  2. 6. Crystalline cellulose in bulk and at interfaces as studied by atomistic computer simulations

    Author : Malin Bergenstråhle; Lars Berglund; Stephen Eichhorn; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cellulose; molecular dynamics simulation; interfaces; Chemistry; Kemi;

    Abstract : Cellulose is a linear polysaccharide, serving as reinforcement in plant cell walls.Understanding its structure and properties is of importance in the developmentof nanostructured cellulose materials. READ MORE

  4. 7. From Multiple Scale Modeling to Multiscale-Modeling

    Author : Fabian Årén; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; multi-scale modeling; AIMD; DFT; MD; lithium-ion batteries; electrolytes; machine learning;

    Abstract : To power a sustainable future, interest in battery research and technology is at an all time high. In order to enable a transition to green tech many applications, such as the automotive industry, is in need of higher power densities, energy densities, longer life-times, and safer batteries. READ MORE

  5. 8. Computational modeling of biological barriers

    Author : Christian Wennberg; Erik Lindahl; Thomas Cheatham; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular dynamics; cholesterol; lipid bilayer; permeability; long-range interactions; Lennard-Jones; dispersion; particle-mesh Ewald; stratum corneum; skin formation; Biological Physics; Biologisk fysik;

    Abstract : One of the most important aspects for all life on this planet is the act to keep their biological processes in a state where they do not reach equilibrium. One part in the upholding of this imbalanced state is the barrier between the cells and their surroundings, created by the cell membrane. READ MORE

  6. 9. Effect of Macromolecular Crowding on Diffusive Processes

    Author : Zahedeh Bashardanesh; David van der Spoel; Per Lötstedt; Lars Schäfer; Uppsala universitet; []
    Keywords : ;

    Abstract : Macromolecular crowding are innate to cellular environment. Understanding their effect on cellular components and processes is essential. This is often neglected in dilute experimental setup both in vitro and in silico. READ MORE