Tuning the binding behaviors of a protein YAP65WW domain on graphenic nano-sheets with boron or nitrogen atom doping. Issue 10 (11th September 2020)

• Record Type: Journal Article
• Authors: Jia, Xiao; Yang, Yanmei; Liu, Yang; Niu, Weihua; Li, Yong-Qiang; Zhao, Mingwen; Mu, Yuguang; Li, Weifeng
• Is Part Of: Nanoscale advances. Volume 2:Issue 10(2020)
• Page Start: 4539
• Page End: 4546
• Publication Date: 2020-09-11
• Subjects: 620.5
• DOI: 10.1039/d0na00365d
• Languages: English
• ISSNs: 2516-0230

Abstract

Abstract : Molecular dynamics simulations predict that atom doping is an efficient way to regulate the binding strength and structural changes of protein with nanomaterials, which makes it a prospective solution for design and fabrication of advanced nanomaterials with desired function. Abstract : In recent years, nanomaterials have attracted considerable research attention for biological and medical related applications due to their well-recognized physical and chemical properties. However, the deep understanding of the binding process at the protein–nanomaterial interface is essential to solve the concern of nano-toxicity. Here, we study the interactions between the recently reported graphenic nano-sheets, BC3 and C3 N, and a prototypical protein (YAP65WW domain) via atomistic molecular dynamics simulations. Our simulations reveal that elemental doping is an effective way to tune the binding characteristics of YAP65WW with two nanomaterials. While YAP65WW can be attracted by two nanomaterials, the BC3 sheet is less able to disrupt the protein structure than C3 N. From the energy point of view, this is because protein residues demonstrate a binding preference with the trend from electron rich nitrogen to electron deficient boron. Structural analyses of the bio-nano interface revealed the formation of an ordered water shell on the BC3 surface, which was compatible to the crystal pattern of BC3 . When a protein binds with BC3, these interfacial water molecules protect the protein from being disrupted. We suggest that elemental doping is efficient to produce fruitful biological-effects of graphenic nanomaterials, which make it a prospective solution for the future design and fabrication of advanced nanomaterials with desired function.