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BP: Fachverband Biologische Physik
BP 17: Posters: Protein structure and dynamics
BP 17.14: Poster
Monday, March 16, 2015, 17:30–19:30, Poster A
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 — 2Departament 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