Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster Session I
CPP 20.12: Poster
Montag, 12. März 2018, 17:30–19:30, Poster A
A Theoretical Study of the Interaction of Calcite with Amino Acids — •Robert Stepić1,2, Zlatko Brkljača1,2,3, Ana-Sunčana Smith1,2,3, and David M. Smith2,3 — 1FAU, Institute for Theoretical Physics I, PULS Group, Erlangen, Germany — 2Cluster of Exellence: Engineering of Advanced Materials, Erlangen, Germany — 3Rudjer Bošković Institute, Zagreb, Croatia
Calcite is one of the most widespread minerals on earth which interacts favourably with a variety of biomolecules. This interaction can medi- ate the growth of calcite resulting in formation of biominerals with remarkable mechanical properties useful in a number of applications. In this work we utilize a bottom-up approach and study the interaction of protein building blocks, amino acids, with the stable (104) surface of calcite. We also probe the interactions with different morphologies deriving from (104) surface which incorporate kinks and edges. Amino acids are studied in their native zwitterionic and protected forms. Our method of choice for this study encompasses fully atomistic molecular dynamics simulations using state of the art force fields for these types of systems. We employ enhanced sampling techniques with biasing po- tentials to obtain free energy profiles along the axis perpendicular to the surface. This enables us to estimate the free energies of binding of amino acids to the calcite and also gives us the information on the molecular details of the interaction. These results provide a force field benchmark and reference data on binding energies of specific amino acids which could help interpret the experimental data on peptide and protein mediated calcite functionalization and growth.