期刊
ACS APPLIED MATERIALS & INTERFACES
卷 1, 期 7, 页码 1482-1491出版社
AMER CHEMICAL SOC
DOI: 10.1021/am9001666
关键词
molecular dynamics; nanotechnology; peptides; surface chemistry; noncovalent interactions
资金
- EPSRC Materials Modelling Consortium [GR/S80127/01]
- Engineering and Physical Sciences Research Council [GR/S80127/01] Funding Source: researchfish
The initial stages of the adsorption of a hexapeptide at the aqueous titania interface are modeled using atomistic molecular dynamics simulations. This hexapeptide has been identified by experiment [Sano, K. L; Shiba, K.J. Am. Chem. Soc. 2003, 125. 14234] to bind to Ti particles. we explore the current hypothesis presented by these authors that binding at this peptide-titania interface is the result of electrostatic interactions and rind that contact with the surface appears to take place via a pair of oppositely charged groups in the peptide. Our data indicate that the peptide may initially recognize the water layers at the interface, not the titania surface itself, via these charged groups. We also report results of simulations for hexapeptide sequences with selected single-point mutations for alanine and compare these behaviors with those suggested from observed binding affinities from existing alanine scan experiments. Our results indicate that factors in addition to electrostatics also contribute, with the structural rigidity conferred by proline suggested to play a significant role. Finally, our findings suggest that intrapeptide interaction may provide mechanisms for surface detachment that could be detrimental to binding at the interface.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据