Essays about: "Molecular dynamics"

Showing result 1 - 5 of 105 essays containing the words Molecular dynamics.

  1. 1. The Binding Mechanism of Carbapenems in the Class A beta-lactamase IMI-1 : A Molecular Dynamics Study of Ligand Stability

    University essay from Uppsala universitet/Biokemi

    Author : Isabell Lindahl; [2022]
    Keywords : antibiotic resistance; IMI-1; betalactamase; Carbapenemase; free energy; LIE; linear interaction energy; β-lactamase; meropenem; biapenem; imipenem; active site;

    Abstract : Antibiotic resistance is a global and accelerating matter. Over time, the bacteria have evolved several defense mechanisms against the antibiotics. One of the defense mechanisms is that the bacteria can produce enzymes with the ability to hydrolyze the characteristic b-lactam ring of the antibiotics. These enzymes are called b-lactamases. READ MORE

  2. 2. Aromatic Ring Flips and Local Volume Fluctuations in BPTI

    University essay from Lunds universitet/Biofysikalisk kemi

    Author : Simon Enbom; [2022]
    Keywords : Biophysical Chemistry; Molecular Dynamics; Protein Dynamics; Activation Volume; Aromatic Ring Flips; BPTI; Biology and Life Sciences; Chemistry; Technology and Engineering;

    Abstract : Aromatic ring flips are a classic example of a dynamic process in proteins. Discovered decades ago, methodological limitations hindered progress at the time. Ring flips have gained new interest and experimentalists can measure the flip rate and thermodynamic quantities associated with it. READ MORE

  3. 3. 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

  4. 4. 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

  5. 5. 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