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O: Fachverband Oberflächenphysik

O 36: Posters: Bio/organic Molecules on Surfaces, Graphene, Solid/liquid interfaces, Metal Substrates, Electronic Structure Theory

O 36.27: Poster

Dienstag, 1. April 2014, 18:30–22:00, P1

Biomolecules at metal interfaces: a novel force field approach including polarization — •Isidro Lorenzo¹, Hadi Ramezani-Dakhel², Hendrik Heinz², and Marialore Sulpizi¹ — ¹Johannes Gutenberg University Mainz, Staudinger Weg 7 55099 Mainz — ²Departament of Polymer Engineering, University of Akron, Ohio 44325

Increasing interest in bio-interfaces for medical and bio-technological applications calls for microscopic understanding and control of protein-surface interactions. In particular here we aim to provide a characterization of peptide / gold interactions at a molecular level in order to explain and interpret recent surface experimental results [1] and to fill the gap between fundamental science and real applications. Atomistic simulations have been performed with the GROMACS package using available force field parameters such as CHARMM27 using 12-6 Lennard-Jones potentials [2] force field. A novel scheme is devised to include the metal polarization (image charge effect) induced by the adsorbed molecules. Extensive tests have been performed for the force field validation and comparisons with quantum mechanics (QM) density functional theory (DFT) are also discussed. Results for the di- and tri-peptide of the insulin-like growth factor on gold are presented.

[1] Anne Vallee, Vincent Humblot, and Claire-Marie Pradier Acc. Chem. Res., 2010, 43 (10), pp 1297306

[2] Heinz H, Vaia RA, Farmer BL, Naik RR J. Phys. Chem. C 2008, 112, 17281 17290; Heinz H, Farmer BL, Pandey RB, Slocik JM, Patnaik SS, Pachter R, Naik RR. J. Am. Chem. Soc. 2009, 131, 9704-9714