• Dr. Subhashis Biswas

Organic and biomolecules gets adsorbed to the growing nuclei in connection with ordered organic /inorganic templates. Organic templates determine the morphology of the biominerals. The interaction of oligomers/polypeptide chains on calcite surfaces as a precursor of biomineralization has been studied in this paper . Molecular Dynamics simulations using Cerius 2 software (Accelrys) were performed at 300K. The most favorable adsorption energy is calculated for (lys-gln-tyr)-1 to a non-polar step parallel to [48-1] ([4-4-1]), and to a polar step parallel to [010] terminated by Ca2+.(Phe-leu-lys)1- exhibits the most favorable adsorption energy on a polar step edge parallel to [42-1] terminated by Ca2+ ions. We can conclude from the above results that if the amino acid side chain contains a benzene ring or a cloud of electrons (electron pairs or π-electrons) that can interact with the mineral surface atoms, it will be favorably adsorbed to that surface location, overcoming the counteracting effect or steric hindrance. Among the above-mentioned peptides that favorably get adsorbed to the calcite surface steps, lysine and glutamine contain amide groups that have electron pairs and tyrosine and phenyl-alanine contain benzene rings. The π-electrons of benzene rings interact with calcium ions at the surface steps.

Calcite, Biominerals, Nucleation, Polypeptides, Amino acids

"Formation of Calcite Biominerals by seed nucleation with 3-amino acid polypeptides: A computational modeling study", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 4, page no.415-419, April-2019, Available :http://www.jetir.org/papers/JETIR1904W58.pdf

"Formation of Calcite Biominerals by seed nucleation with 3-amino acid polypeptides: A computational modeling study", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 4, page no. pp415-419, April-2019, Available at : http://www.jetir.org/papers/JETIR1904W58.pdf