Logo des Repositoriums
Zur Startseite
  • English
  • Deutsch
Anmelden
  1. Startseite
  2. SuUB
  3. Dissertationen
  4. Molecular Dynamics Simulations of the Protein Adsorption Process on Oxides
 
Zitierlink URN
https://nbn-resolving.de/urn:nbn:de:gbv:46-00106188-19

Molecular Dynamics Simulations of the Protein Adsorption Process on Oxides

Veröffentlichungsdatum
2017-10-20
Autoren
Hildebrand, Nils Alexander  
Betreuer
Colombi Ciacchi, Lucio  
Gutachter
Zahn, Dirk  
Zusammenfassung
The adsorption of chymotrypsin and lysozyme on amorphous silica and titania is studied by molecular dynamics (MD) simulations in comparison to experiments. The simulations allow an atomistic view of the adsorption process including long-range interactions, multi-protein effects, contact analysis and surface-induced conformational changes. The surface contact stability is investigated by Steered MD simulations and Atomic Force Spectroscopy experiments. Surface-induced conformational changes are studied by classical and further developed free energy MD methods based on Metadynamics, Replica Exchange Solute Tempering and Umbrella sampling and are compared to circular dichroism experiments. The protein orientation is highly influenced by its dipole moment whereas protein binding motifs are formed mainly by positively charged amino acids. The comparison to the experiment shows that protein-protein interactions and the hydration shell of oxide and protein need to be considered as well.
Schlagwörter
proteins

; 

protein adsorption

; 

molecular dynamics

; 

adsorption process

; 

silica

; 

titania

; 

computational biophysics
Institution
Universität Bremen  
Fachbereich
Fachbereich 04: Produktionstechnik, Maschinenbau & Verfahrenstechnik (FB 04)  
Dokumenttyp
Dissertation
Zweitveröffentlichung
Nein
Sprache
Englisch
Dateien
Lade...
Vorschaubild
Name

00106188-1.pdf

Size

91.16 MB

Format

Adobe PDF

Checksum

(MD5):0d251cbda32081bfc84c53d264622eba

Built with DSpace-CRIS software - Extension maintained and optimized by 4Science

  • Datenschutzbestimmungen
  • Endnutzervereinbarung
  • Feedback schicken