摘要
Titania(TiO_(2))is used extensively in biomedical applications;efforts to boost the biocompatibility of TiO_(2) include coating it with the titania binding hexamer,RKLPDA.To understand the binding mechanism of this peptide,we employ molecular dynamics simulations enhanced by metadynamics to study three amino acids present in the peptide—arginine(R),lysine(K),and aspartate(D),on four TiO2 variants that have different degrees of surface hydroxyl groups.
基金
The Center for the Science of Synthesis Across Scales under Award Number DE-SC0019288
The study of 6mer and 12mer aptamer binding on the negative non hydroxylated surface was supported by National Institute of Health award R21 A126113
This work was facilitated using computational,storage,and networking infrastructure provided by the Hyak supercomputer system,supported in part by the University of Washington and NSF MRI program CHE-1624430.
