Introducing Novel Titanium Binding Peptides; Effect of the Sequence of Amino Acids on Their Adsorption Energy to TiO2

20 peptides showed potential adsorption affinity to TiO 2 in unbiased atomistic MD simulations.-By employing the enhanced sampling multiple-walker -We found 13 novel sequences having higher affinities to TiO 2 than the intial sequences in min TBP-1.Some of these novel sequences adsorb to 2-6 times stronger than min TBP-1.Further investigations showed several bound state conformations for peptides when they are adsorbed on the TiO 2 .-These novel sequences promise much better specificity toward TiO 2 than min TBP-1 and their performance and selectivity could be explored experimentally.