Titanium binding dodecapeptides and the impact of water structure

Molecular dynamics simulations on two peptides TiOBP1 (RPRGFGMSRERQ) and TiOBP2 (WFCLLGCDAGCW) adsorbing on flat and rough rutile (100) TiO 2 null surfaces in water are reported. Numerous contact points between charged side chains and the hydroxylated surfaces are formed with average energies of 60 and 90 kJ/mol for TiOBP1 and TiOBP2, respectively. The polar double contact points formed by adjacent positive and negative side chains immobilize...