Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 17, Issue 12, Pages -Publisher
MDPI AG
DOI: 10.3390/ijms17122023
Keywords
spider silk; NMR; solid-state NMR; molecular dynamics; secondary structure
Funding
- NSF MRI [CHE-1531590]
- Department of Defense (DOD) Air Force Office of Scientific Research (AFOSR) [FA9550-14-1-0014, FA9550-16-1-0151]
- Defense University Research Instrumentation Program (DURIP) [FA2386-12-1-3031 DURIP 12RSL231]
- National Science Foundation, Division of Materials Research (NSF-DMR) [DMR-1264801]
- Utah Science Technology and Research (USTAR) initiative
- National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1531590] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1264801] Funding Source: National Science Foundation
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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-beta-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 beta-turns, 3(10)-helicies, and coil structures with a negligible population of alpha-helix observed.
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