Essays about: "md simulation"

Showing result 1 - 5 of 59 essays containing the words md simulation.

  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. Co-evolutional anaylsis of the Na+,K+-ATPase’s β-subunit dimerization

    University essay from KTH/Tillämpad fysik

    Author : Sebastian Bauer; [2023]
    Keywords : Na ; K -ATPase NKA ; Co-evolution; Dimerization; Direct coupling analysis DCA ; Molecular dynamic MD simulation; Contact filtering; Mapping; Na ; K -ATPas NKA ; Samevolution; Dimerisering; Direkt kopplingsanalys DKA ; Molekylär dynamisk MD simulering; Kontaktfiltrering; Kartläggning;

    Abstract : Does the active membrane transporter, Na+,K+-ATPase dimerize? If it does, whatis the functional benefit? Does it increase or decrease the turnover rate? Theseare still unanswered questions and current research topics. Previous studies havedemonstrated dimerizations in closely related proteins of the P-type ATPase family. READ MORE

  4. 3. 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

  5. 4. MD simulation study on drug release from HPMCAS-based amorphous solid dispersions upon reaching cell membrane

    University essay from Uppsala universitet/Institutionen för farmaci

    Author : Razan Hasani; [2022]
    Keywords : ;

    Abstract : .... READ MORE

  6. 5. Modelling and Optimization of Simultaneous Froward- and Reverse Logistics as Capacitated Vehicle Routing Problem : An optimization simulation model problem

    University essay from KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Author : Md Kamrul Islam; [2022]
    Keywords : Optimization; Last-mile delivery; VRP; Capacitated Vehicle Routing Problem; Green Vehicle Routing Problem; CO2 emissions.;

    Abstract : Environmental issues are a vital concern in today’s world. The Swedish government and local businesses are developing a sustainable business and eco-friendly environment for city inhabitants. Last-mile pickup and delivery services are a key concern, which significantly impacts the environment and society. READ MORE