[19a-E203-1~12] 12.6 Nanobiotechnology

[19a-E203-7] Interaction Analyses between Calcite/Apatite and Peptides by Fragment Molecular Orbital Method

〇Ryo Hatada¹, Koichiro Kato², Koji Okuwaki³, Kaori Fukuzawa³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.Mizuho Information & Research Institute, Inc., 3.Hoshi Univ., 4.Univ. Tokyo)

Keywords:biomineral, fragment molecular orbital method, data driven analyses

Apatite and calcite are of representative biominerals. Several peptides with surface-specific adsorption abilities have been developed, however their specific interaction mechanisms have not yet been made clear enough experimentally. We performed theoretical interaction analyses with the fragment molecular orbital (FMO) calculations for the cases of both apatite and calcite. In this presentation, we show a comparative study to illuminate the mechanism of specific adsorptions onto apatite and calcite, based on a multiple regression analysis with structural parameters and decomposed interaction energies (e.g., electrostatic interaction and dispersion interaction) in the context of data science.