How water layers on graphene affect folding and adsorption of TrpZip2
作者： Emanuel K. Peter , Mrigya Agarwal , BongKeun Kim , Igor V. Pivkin , Joan-Emma Shea
DOI: 10.1063/1.4896984
关键词: Graphene 、 Molecular biophysics 、 Adsorption 、 Protein folding 、 Nanotechnology 、 Chemistry 、 Chemical physics 、 Layering 、 Protein structure 、 Hydrogen bond 、 Biosensor
摘要: We present a computational study of the folding Trp-rich β-hairpin TrpZip2 near graphene, surface interest as platform for biosensors. The protein adsorbs to surface, populating new bound, folded state, coexisting with extended, adsorbed conformations. Adsorption and are modulated by direct interactions between indole rings on graphene well indirect water-mediated interactions. In particular, we observe strong layering water ice-like configurations, formation short lived hydrogen-bonds protein. order effect this in more detail, modified obtain two extreme cases: (1) enhanced that prevents peptide from penetrating layer thereby enabling it fold bulk-like structure, (2) disruption leading adsorption unfolding surface. These studies illuminate roles solvent mediated modulating proteins surfaces.
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