• Dr. Subhashis Biswas

Interaction of organic and inorganic materials at the surface dictates the chemistry and energetics behind bone growth and regeneration process during bone-tissue engineering. Not all surfaces in the bone are bioactive but some can be used as biomedical implants. Researchers studied interaction of peptides with metallic surfaces to better understand the role of various inorganic surfaces like Ti and TiO2 during bone regeneration process. Current study focusses on interaction of RGD peptide on more biocompatible Co-Cr alloy, and as a precursor to that study, most favorable RGD-Cobalt metal interaction is established in this paper, along with suitable forcefield. If we analyze the absolute adsorption energy values of RGD on Cobalt surface, we find that all the values are negative, ranging from -158 kCal/mol to -305 kCal/mole. The positive adsorption energy arises due to values of optimized Cobalt 4x4x4 surface, which is ̴ 50-60 kCal/mol. The force field takes into account the multibody potential interaction between surface atoms, between surface atom and peptide atoms, and it is difficult for a force field to accurately model both type of interactions, since the cobalt surface will have a lot more coulombic interactions and electron exchange parameters compared to peptide -metal interactions. In future work, modeling studies will be done to incorporate more coulombic and multibody potential terms, that can more accurately define the energy values of metal surfaces. Also, in future studies, OPLS forcefield will be studies with other small peptides like YIGSR, another cell adhesion triggering peptide, on cobalt metal surface, whose dimension can be changed to see if that can make more thermodynamically favorable adsorption surface.

Bone-Tissue Engineering, Hydroxyapatite, RGD, Cobalt, Forcefield

"Interaction of RGD peptide on Cobalt metal surface: A computational modeling study to design effective biocompatible surface for bone-tissue engineering", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 5, page no.373-376, May-2019, Available :http://www.jetir.org/papers/JETIR1905Y53.pdf

"Interaction of RGD peptide on Cobalt metal surface: A computational modeling study to design effective biocompatible surface for bone-tissue engineering", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 5, page no. pp373-376, May-2019, Available at : http://www.jetir.org/papers/JETIR1905Y53.pdf