Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 39: Biomaterials and Biopolymers I (joint session CPP/BP/MM)
MM 39.8: Talk
Wednesday, March 9, 2016, 17:15–17:30, H40
Characterization of the behaviour of amino acids at bioactive calcite interfaces — •Robert Stepić1, Zlatko Brkljača1,2, David M. Smith2,3, and Ana-Sunčana Smith1,2 — 1Institute for Theoretical Physics and Excellence Cluster: Engineering of Advanced Materials, FAU Erlangen-Nürnberg, Nägelsbachstraße 49b, Erlangen, 91052, Germany — 2Rudjer Bošković Institute, Bijenička 54, 10000, Zagreb, Croatia — 3Center for Computational Chemistry, FAU Erlangen-Nürnberg, Nägelsbachstraße 25, Erlangen, 91052, Germany
The process of crystal growth controlled by biomolecules is known as biomineralization. This type of controlled growth results in crystals with a myriad of interesting properties, useful in a variety of applications. Therefore it is of great importance to gain deeper insights into the mechanistic details of interactions on the bioinorganic interface. For this purpose we present a systematic study of a set of amino acids, the elementary building blocks of peptides and proteins. Our methodology includes fully atomistic molecular dynamics simulations of the interface made of amino acids, water and slabs of calcite. Two different calcite slabs were taken into account, one with the stable (104) face and one with the unstable (001) face, which is associated with crystal growth. Free energies of binding to both surfaces for all the individual amino acids were determined using a series of sampling simulations with biasing potentials. These in turn reveal the importance of charged and polar groups in the interaction with calcite. This work provides reference data which can be helpful in further theoretical and experimental studies of calcite/peptide interfaces.