Berlin 2015 – scientific programme

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BP: Fachverband Biologische Physik

BP 17: Posters: Protein structure and dynamics

BP 17.9: Poster

Monday, March 16, 2015, 17:30–19:30, Poster A

Electric field induced secondary structure changes in small peptides — •Sina Zendehroud, Bernhard Reuter, and Martin E. Garcia — Theoretical Physics, University of Kassel, Kassel, Germany

The conformation of a protein is pivotal for its physiological functionality. Hence procedures to manipulate secondary and tertiary structure formation, including the use of external electric fields, are of great interest. Referring to predictions based on previous calculations that applied a reduced model and the Monte Carlo method [P. Ojeda-May and M. E. Garcia, Biophys. J. 99(2), 595-599 (2010)], we investigated if they hold true making use of a more complex all-atom model. Using the molecular dynamics package GROMACS and the CHARMM force-field, we performed all-atom simulations of a small peptide under the influence of external static electric fields. We observed that the electric field modifies the secondary structure of the peptide and can even induce a transition from beta-sheet to alpha-helix or helix-like structures.