Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 69: Biomaterials and Biopolymers (joint session CPP, BP)
CPP 69.6: Talk
Thursday, March 19, 2015, 16:15–16:30, C 264
Binding of amino acids to bioactive calcite surface — •Robert Stepić1, Zlatko Brkljača1, David M. Smith2,3, and Ana-Sunčana Smith1 — 1Institute for Theoretical Physics and Excellence Cluster: Engineering of Advanced Materials, FAU Erlangen-Nürnberg, Nägelsbachstraße 49b, Erlangen, 91052, Germany — 2Division of Organic Chemistry and Biochemistry, Rudjer Bošković Institute, Bijenička 54, 10000, Zagreb, Croatia — 3Center for Computational Chemistry, FAU Erlangen-Nürnberg, Nägelsbachstraße 25, Erlangen, 91052, Germany
Biomineralization is a process by which living organisms form minerals. This process is controled mainly by proteins and the resulting end products have distinctively different properties than minerals produced by abiotic mineralization. Better understanding of underlying mechanisms of biomineralization could help us make use of them in wide range of applications. Our goal is to gain further insight into the role of proteins in biomineralization by taking their elementary building blocks, amino acids, and investigating their interactions with a calcite surface in water. To achieve this we use a well established theoretical framework of molecular dynamics implemented in free GROMACS package. Efficient sampling of the phase space is done using the harmonic bias potential along the suitable reaction coordinate. This allows us to construct the potential of mean force and determine the free energies of binding to the surface of various amino acids. Results of this research will give us clues as to what amino acids play a key role in proteins that control the process of biomineralization.