Essays about: "Molecular dynamics"

Showing result 11 - 15 of 119 essays containing the words Molecular dynamics.

  1. 11. Computational Cyclic Voltammetry of Supercapacitors

    University essay from Uppsala universitet/Strukturkemi

    Author : Albert Pettersson; [2022]
    Keywords : ;

    Abstract : As the demand on electrochemical energy storage devices grows, more complex technologies are required, hence an improved knowledge on the microscopical level is needed. This can be achieved by using computational tools, in particular molecular simulations. READ MORE

  3. 12. Drug Design of β-Lactamase Inhibitors of the DBO-scaffold against OXA-48 : A Molecular Dynamics Study of Ligand Stability in the Michaelis Complex

    University essay from Uppsala universitet/Läkemedelsdesign och läkemedelsutveckling

    Author : Linda Liljeholm; [2022]
    Keywords : OXA-48; β-lactamase; DBO inhibitors; diazabicyclooctane; avibactam; relebactam; β-lactamase inhibitor; BLI; molecular dynamics; LIE; Linear Interaction Energy; antibiotic resistance; drug design;

    Abstract : The emergence of β-lactamase-mediated antibiotic resistance is one of the biggest threats in modern times. Combined with the discovery void of new forms of antibiotics, this sets the course toward a future where the efficacy of present-day health care will be jeopardized. READ MORE

  4. 13. A molecular dynamics study on the influence of defects on tungsten material properties

    University essay from Lunds universitet/Mekanik

    Author : Allan Fredriksson; [2022]
    Keywords : Molecular dynamics; Technology and Engineering;

    Abstract : This masters thesis work has been carried out at the divisions of mechanics at Lund university. The purpose has been to find out more about tungsten and how its material properties are affected by crystal structure defects. READ MORE

  5. 14. X-ray-induced intermolecular reactions in mixed clusters

    University essay from Uppsala universitet/Institutionen för fysik och astronomi

    Author : Astrid Bergman; [2022]
    Keywords : molecular cluster; biophysics; X-ray;

    Abstract : The aim of this project was to study what mixed cluster fragments were formed in the interaction between radiation and H2O-CO2 clusters formed by adiabatic expansion, both experimentally and using simulations. The experiment was done using a mass spectrometer at the MAX IV synchrotron facility and by studying the time-of-flight of the ionic fragments. READ MORE

  6. 15. Simulations of anisotropic vibrations in ice induced by a laser

    University essay from Uppsala universitet/Institutionen för fysik och astronomi

    Author : Victor Freedman; [2022]
    Keywords : ice; anisotropy; laser; freedman; molecular dynamics; simulations;

    Abstract : Systems of atoms have their kinetic energy distributed between three parts: translation, rotation and vibration. These are usually kept about the same following a Maxwell distribution, but under certain circumstances, this equilibrium might break. This would lead to, for example, ice melting anisotropically. READ MORE