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Molecular Biotechnology Programme Uppsala University School of Engineering

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Molecular Biotechnology Programme

Uppsala University School of Engineering

UPTEC X 08 007 Date of issue 2008-02 Author

Erik Marklund

Title (English)

Proteins under electrospray conditions: a simulation study

Title (Swedish)

Abstract

The final stages of electrospray ionization (ESI) of four different proteins were simulated with molecular dynamics and the resulting trajectories analyzed with respect to structure

preservation, evaporation and the protecting effect of hydrating water layers. For all proteins except insulin the structure was well preserved in the presence of a hydrating water layer. The results provide new insight in the mechanistic details of ESI and are promising for future single particle imaging experiments with X-ray free electron lasers (XFEL).

Keywords

Molecular dynamics, cytochrome C, ubiquitin, insulin, lysozyme, GROMACS, XFEL

Supervisors

Alexandra Patriksson Uppsala universitet

Scientific reviewer

David van der Spoel Uppsala universitet

Project name Sponsors

Language

English

Security

ISSN 1401-2138 Classification

Supplementary bibliographical information Pages

42

Biology Education Centre Biomedical Center Husargatan 3 Uppsala Box 592 S-75124 Uppsala Tel +46 (0)18 4710000 Fax +46 (0)18 555217

References

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