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O: Fachverband Oberflächenphysik
O 99: Organic Molecules on Inorganic Substrates VI: Adsorption, Growth and Networks
O 99.9: Vortrag
Donnerstag, 19. März 2020, 12:45–13:00, GER 38
Global approach to prediction and modeling of biomolecules on surfaces — •Johann Christian Schön1, Juan Cortes2, Nathalie Tarrat3, Bohdan Andriyevsky4, Sabine Abb1, Stephan Rauschenbach5, and Klaus Kern1,6 — 1MPI FKF, Stuttgart, Germany — 2LAAS-CNRS, Toulouse, France — 3CEMES-CNRS, Toulouse, France — 4TU Koszalin, Koszalin, Poland — 5Dept. Chemistry, University Oxford, Oxford, UK — 6EPFL, Lausanne, Switzerland
Biomolecules on surfaces exhibit a large variety of individual conformations and self-assembly patterns, whose prediction is a great challenge. We have developed a systematic global energy landscape based approach to generate models for individual molecules and their assemblies[1]. Individual molecules are globally optimized in the gas phase, and the optimal configurations are placed on the substrate for a second global search using a rapidly-growing random-tree based algorithm, followed by an ab initio relaxation and energy ranking. Finally, the best conformations are used as building blocks for models of the assembly and / or as input conformations for global optimizations of multi-molecule patterns; the resulting multi-molecule assemblies can then be compared with experimental data. We demonstrate this approach at the example of two disaccharides, trehalose[2] and sucrose[3], that had been deposited on a Cu-100 surface and imaged via STM.
[1] J. C. Schön et al., Z. Naturf. B, 2016, 71:351-374 [2] S. Abb et al., RSC Advances, 2019, 9:35813-35819 [3] S. Abb er al., Angew. Chemie, 2019, 131:8424-8428