Abstract
Solid-state NMR and molecular dynamics (MD) simulations are presented to help elucidate the molecular secondary structure of poly(Gly-Gly-X), which is one of the most common structural repetitive motifs found in orb-weaving dragline spider silk proteins. The combination of NMR and computational experiments provides insight into the molecular secondary structure of poly(Gly-Gly-X) segments and provides further support that these regions are disordered and primarily non-β-sheet. Furthermore, the combination of NMR and MD simulations illustrate the possibility for several secondary structural elements in the poly(Gly-Gly-X) regions of dragline silks, including β-turns, 310-helicies, and coil structures with a negligible population of α-helix observed.
Highlights
Dragline spider silks have been extensively studied with the long-term goal often being biomimicry [1,2,3]
The goal of determining a comprehensive protein secondary structure for spider dragline silk protein-based biopolymers is aided by molecular dynamics (MD) simulations, which can play a critical role in connecting experimental restraints with potentially plausible molecular structures [16,17,18]
The consensus primary amino acid sequence for major ampullate spidroin 1 (MaSp1) along with the 13C cross polarization magic angle spinning (CP-MAS) nuclear magnetic resonance (NMR) spectrum of 13C-labeled N. clavipes spider dragline silk is shown in Figure 1a,b, respectively
Summary
Dragline spider silks have been extensively studied with the long-term goal often being biomimicry [1,2,3]. Protein structural elucidation experimental tools such as nuclear magnetic resonance (NMR) spectroscopy and X-ray Diffraction (XRD) have been extensively used to probe the secondary structures of the proteins that make-up spider dragline silk [7,8,9,10,11,12,13,14,15]. They have provided many insights into the molecular structure and organization of the silk proteins. This is a first effort on the part of the authors to combine recent solid-state NMR results and MD simulations to help elucidate the secondary structures found in the poly(Gly-Gly-X) of orb-weaving spider dragline silk
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
