Journal
ACS BIOMATERIALS SCIENCE & ENGINEERING
Volume 2, Issue 8, Pages 1298-1308Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsbiomaterials.6b00234
Keywords
spider silk; self-assembly; structure function relationship; conformation transition; modeling
Categories
Funding
- NIH [U01 EB014976]
- Texas Advanced Computing Center [TG-DMR140101, TG-MSS090007]
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Current trends in biomaterial designs require a detailed understanding of structure function relationships to efficiently address specific utilities. As a prototype, spider silk has been widely studied with diversified characterization or simulation methods, exploiting the integration of experimental and modeling approaches to gain insight into structure function relationships. However, the assembly mechanisms of spider silk in natural and non-natural environments remain incompletely understood. In the present study, experimental and simulation approaches were utilized to study assembly mechanisms of recombinant spider silks. Two spider silk constructs, H(AB)(12) and H(AB)(12)NtSp, were produced and studied. Deconvoluted Fourier transform infrared spectroscopy (FTIR) spectra and molecular dynamics simulations, before and after ethanol treatment, were analyzed to quantify secondary structures, and a higher helix content was observed in H(AB)(12)NtSp compared with that in H(AB)(12). Time-resolved FTIR analysis was used to monitor conformation transitions. A higher rate of beta-sheet formation was found in H (AB)(12)NtSp compared with that in H(AB)(12). These results suggest that the N-terminal domain accelerates self-assembly of recombinant spidroins under ethanol treatment. The approaches used in this study provide insights into the function of the N-terminal domain in conformational transitions of spider silks under non-natural conditions as well as fiber formation. This approach should enable more efficient design, synthesis, and preparation of new recombinant spidroin materials with tunable mechanical properties.
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