Essays about: "molecular dynamics simulations"

Showing result 1 - 5 of 75 essays containing the words molecular dynamics simulations.

  1. 1. Determining Protein Conformational Ensembles by Combining Machine Learning and SAXS

    University essay from KTH/Tillämpad fysik

    Author : Samuel Eriksson Lidbrink; [2023]
    Keywords : AlphaFold; AlphaFold2; SAXS; protein conformational ensembles; machine learning; protein conformations; reweighting; SAXS; AlphaFold; AlphaFold2; proteinkonformationsensembler; maskininlärning; proteinkonformationer; omviktning;

    Abstract : In structural biology, immense effort has been put into discovering functionally relevant atomic resolution protein structures. Still, most experimental, computational and machine learning-based methods alone struggle to capture all the functionally relevant states of many proteins without very involved and system-specific techniques. READ MORE

  3. 2. Identifying effects of adrenaline and dopamine binding on the beta2-adrenergic receptor structure and function using machine learning

    University essay from KTH/Skolan för teknikvetenskap (SCI)

    Author : Joar Gunnarsson; Leon Bergner; [2023]
    Keywords : beta2-adrenergic receptor; GPCR; adrenaline; dopamine; Machine learning; Molecular dynamics simulation;

    Abstract : The beta2-adrenergic receptor is a G-protein coupled receptor, involved in several physiological processes, which enables signaling through the cell membrane. To study the effect of dopamine and adrenaline binding on the receptor structure and function, we used machine learning methods applied to data from molecular dynamics simulations. READ MORE

  4. 3. Computational study of the photophysical properties of two related photosensitizer proteins

    University essay from KTH/Kemi

    Author : Benjamin Fégeant; [2023]
    Keywords : Photosensitizer proteins; QM MM; photophysics; molecular dynamics; computational protocol for protein preparation; Fotosensibiliserande proteiner; QM MM; fotofysik; molekylär dynamik; beräkningsprotokoll för förberedelser av proteiner;

    Abstract : Den ökande koldioxidhalten i atmosfären har lett till ett ökat intresse för användning av solljus, ett exempel är inom kemi. Att använda ljus i kemi kan leda till nya och intressanta kemiska reaktioner och kan tillämpas i användningsområden som exempelvis fotokatalys och fotovoltaik. READ MORE

  5. 4. Application of ring statistics to characterise graphitisation of carbon fiber heat shields under atmospheric re-entry conditions

    University essay from KTH/Lättkonstruktioner, marina system, flyg- och rymdteknik, rörelsemekanik

    Author : Hamish Keay; [2023]
    Keywords : Aerospace; Heat shields; Re-entry; Graphitisation; Carbon fiber; Carbon phenolic; Ring statistics; Graph theory; Molecular Dynamics; återinträde; grafitisering; kolfiber; kolfenol; ringstatistik; grafteori; molekylär dynamik;

    Abstract : Carbon fibers submitted to high temperatures (>2000 °C) experience a permanent increasein their thermal conductivity. This change has been attributed to a change in the molecularstructure due to graphitisation. READ MORE

  6. 5. 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