Computer simulations: Orientation of Lysozyme in vacuum under the influence of an electric field
Independent thesis Advanced level (professional degree), 20 credits / 30 HE creditsStudent thesis
The possibility to orient a protein in space using an external electrical field was studied bymeans of molecular dynamics simulations. To model the possible conditions of an electrospray ionization (ESI) the protein Lysozyme in vacuum was considered under the influence ofdifferent field strengths. The simulations showed three distinct patterns: (1) the protein wasdenaturated when exposed to too strong electrical fields, above 1.5 V/nm; (2) the proteinoriented without being denaturated at field strengths between 0.5 V/nm and 1.5 V/nm (3) theprotein did not orient and did not denaturate if the strength of the field became to low, below0.5 V/nm. Our simulations show that the orientation of the protein in the fields correspondingto the second pattern takes place within time intervals from about 100 ps at 1.5 V/nm to about1 ns at 0.5 V/nm. We therefore predict, that there exists a window of field strengths, which issuitable for orientation of proteins in experimental studies without affecting their structure.The orientation of proteins potentially increases the amount of information that can beobtained from experiments such as single particle imaging. This study will therefore bebeneficial for the development of such modern techniques.
Place, publisher, year, edition, pages
2011. , 37 p.
UPTEC X, 11 016
ESI, Lysozyme, Orientation, Electrical fields, Molecular dynamics, GROMACS
IdentifiersURN: urn:nbn:se:uu:diva-151484OAI: oai:DiVA.org:uu-151484DiVA: diva2:410123
Molecular Biotechnology Engineering Programme
UppsokPhysics, Chemistry, Mathematics
van der Spoel, DavidCaleman, Carl