Computational model for protein-mediated biomineralization of the diatom frustule

The mechanism of silicification from which the intricate cell walls of diatoms emerge, as well as the stereochemical relationship between the wall's organic casing and the siliceous materials within, continue to elude current technology. The present study further develops Hecky et al.'s standing model of the organicinorganic interface with semi-empirical computer simulations of a biosilicification pathway. Polycondensation reactions between silicic acid molecules and a hydroxyl-rich -sheet protein template results in a stereochemically-compatible chemisorbed tetrasiloxane ring. The 24-stage reaction pathway has an activation barrier of +15.4 kcal mol^-1 and results in a net stabilization of-28.0 kcal mol^-1. Spatial matching and favorable thermodynamics support the theory of protein-mediated biomineralization of the diatom.