Essays about: "Molecular dynamics"

Showing result 6 - 10 of 119 essays containing the words Molecular dynamics.

  1. 6. Surface orientation of the formamidinium cation in black formamidinium lead iodide perovskite

    University essay from Stockholms universitet/Fysikum

    Author : Torsten Geirsson; [2023]
    Keywords : Perovskite; Formamidinium; Surface;

    Abstract : Formamidinium lead iodide perovskite (FAPI) holds promise to be used in high–efficiency solar cells. A comprehensive understanding of the immediate surface properties of this material can provide insights into its interaction with other materials and guide future engineering of its interface with other constituents of the solar cell. READ MORE

  3. 7. Bioinformatics analysis on the drug design supporting systems

    University essay from Högskolan i Skövde/Institutionen för biovetenskap

    Author : Emilia Guszpit; [2023]
    Keywords : ;

    Abstract : This research project investigates the interactions of staurosporine, a potent kinase inhibitor, with 11 ligands, highlighting its role in drug design and bioinformatics. Focusing on the selectivity and promiscuity of staurosporine in binding to protein kinases, the study employs the MANORAA database for data extraction. READ MORE

  4. 8. 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

  5. 9. 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

  6. 10. Modelling of nanometric cutting in metals using MD simulations

    University essay from Lunds universitet/Mekanik

    Author : Damien Gautier; [2022]
    Keywords : Nanometric cutting; Molecular Dynamics; Technology and Engineering;

    Abstract : This master thesis project has been done within the Mechanics department of Lunds Tekniska Högskola (LTH). It studies the nanometric cutting process of a single crystal copper workpiece by a cubic diamond tool using Molecular Dynamics (MD) simulations on the software LAMMPS. READ MORE