Berlin 2015 – scientific programme

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BP: Fachverband Biologische Physik

BP 41: Protein structure and dynamics I

BP 41.5: Talk

Thursday, March 19, 2015, 10:45–11:00, H 1058

Biomolecules at gold-water interfaces: the role of the metal polarization — •Isidro Lorenzo¹, Hadi RAmezani-Dakhel², Hendrik Heinz², and Marialore Sulpizi¹ — ¹Johannes Gutenberg University Mainz, Staudinger Weg 7 55099 Mainz — ²epartament of Polymer Engineering, University of Akron, Ohio 44325

Microscopic understanding and control of protein-surface interactions is gaining an increasing interest due to the new development of bio-interfaces for medical and bio-technological applications. In this contribution we aim to provide a characterization of different peptides / gold interactions at a molecular level in order to explain and interpret recent surface experimental results [1]. We have devised a novel scheme to include the metal polarization (image charge effect) induced by the adsorbed molecules into atomistic simulations. Our scheme can easily complement currently used 12-6 Lennard-Jones potentials [2], as included in simulation packages as GROMACS and LAMMPS. Extensive tests have been performed for the force field validation and comparisons with quantum mechanics (QM) density functional theory (DFT) calculations are also discussed. Results for aminoacids and nucleic acids nano assembly different gold surfaces are presented.

[1] V. Humblot, A. Tejeda, J. Landousi, A. Vallee, A. Naitabdi, A. Taleb, C.-M. Pradier. Surface Science 2014, 628, 24-29.

[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