Sökning: "molecular dynamics"

Visar resultat 1 - 5 av 86 uppsatser innehållade orden molecular dynamics.

  1. 1. Using molecular dynamics simulations to study titration behavior of fatty acids

    Master-uppsats, Uppsala universitet/Institutionen för farmaci

    Författare :Christina Autoshi Baidya; [2021]
    Nyckelord :Coarse-grained molecular dynamic simulation; medium chain fatty acid; aggregation;

    Sammanfattning : Medium chain fatty acids (MCFAs) are essential molecules for a wide range of pharmaceutical, biotechnological, and industrial applications. These are naturally occurring saturated or unsaturated fatty acids containing 6-12 carbons with complex and pH sensitive aggregation. LÄS MER

  2. 2. Formation of biological membranes

    L3-uppsats, Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Författare :Rebecka Lexelius; [2020]
    Nyckelord :Molecular Dynamics; Lipids; DPPC; Biophysics;

    Sammanfattning : The amphiphilic property of phospholipids drives the spontaneous formation of various molecular aggregates in response to their surrounding environment. In this study the concentration of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipids in water was varied in order to investigate the naturally occurring arrangements over time, and specifically the propensity to form monolayers on the water-vacuum interface. LÄS MER

  3. 3. An investigation of the interactions between clay nanoplatelets in the presence of monovalent and divalent salts, as well as cationic peptides utilising atomistic molecular dynamics

    Master-uppsats, Lunds universitet/Kemiska institutionen

    Författare :Mona Koder Hamid; [2020]
    Nyckelord :clay; molecular dynamics simulations; physical chemistry; fysikalisk kemi; theoretical chemistry; teoretisk kemi; Chemistry;

    Sammanfattning : Clays are negatively charged nanoplatelets with a layered silicate structure. It has been observed from small angle X-ray scattering measurements, and coarse-grained molecular dynamics simulations (CG-MD) that clay nanoplatelets are able to form stacks, known as tactoids, in the presence of divalent or multivalent counterions [8, 5]. LÄS MER

  4. 4. Computational study of single protein sensing using nanopores

    Master-uppsats, Uppsala universitet/Materialteori

    Författare :Sebastian Cardoch; [2020]
    Nyckelord :nanopores; protein sensing; mini-proteins; silicon nitride; ionic current; molecular dynamics; density functional theory; amino acids;

    Sammanfattning : Identifying the protein content in a cell in a fast and reliable manner has become a relevant goal in the field of proteomics. This thesis computationally explores the potential for silicon nitride nanopores to sense and distinguish single miniproteins, which are small domains that promise to facilitate the systematic study of larger proteins. LÄS MER

  5. 5. Dipole Orientation of Gas Phase Ubiquitin Using Time Dependent Electric Fields

    Kandidat-uppsats, Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Författare :Harald Agelii; [2020]
    Nyckelord :dipole orientation; protein; spectography; GROMACS; simulation; single particle imaging;

    Sammanfattning : The method of dipole orientation of protein complexes using electric fields plays a key role in the development of single particle imaging, since it enables orientation of the protein in vacuum. In the orientation process the protein is exposed to an external electric field along which the dipole axis of the protein will eventually align. LÄS MER