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. 2019 Oct 24;10:4861. doi: 10.1038/s41467-019-12848-5

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 2 — The structure conformations and self-assembly properties of molecule 1 in aqueous solution. a Illustration of the self-assembly strategy of molecule 1. b CD spectra of molecule 1 and molecule 4 in deionized water at a concentration of 1 μM. c FTIR spectra of molecule 1 in a monomeric state and molecule 4 in a fibrous assembled state. The arrows identify the typical characteristic peaks of the antiparallel β-sheet structure. d TEM image of self-assembled β-sheet nanofibrils of molecule 1 after treatment with caspase-3 (substrate-to-enzyme ratio of 1 μM/U) in HEPES buffer (50 mM, pH 7.4) for 2 h. The manual measurement of the nanofibril diameter is shown in the zoomed image, and the computational simulation result for the length of molecule 4 is inserted. e WAXS and computational simulation results of the β-sheet self-assemblies (molecule 4) identified the β-sheet and laminate spacing of the structures. f The concentration-dependent CD spectra of molecule 4 in the concentration range of 0.5–10 μM. g Time-dependent TEM images of molecule 4 from 10 min to 12 h for monitoring the growth process of the nanofibrous structures. h Temperature-dependent CD intensity changes at 220 nm of molecules 1 and 4 with a heating rate of 1 °C/min and an equilibrium period of 30 s to reveal the self-assembly mechanisms. Scale bar: 100 nm