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The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations
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SYSNO ASEP 0464393 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations Author(s) Střelcová, Z. (CZ)
Kulhánek, P. (CZ)
Friák, Martin (UFM-A) RID, ORCID
Fabritius, H. (DE)
Petrov, M. (DE)
Neugebauer, J. (DE)
Koča, J. (CZ)Number of authors 7 Source Title RSC Advances. - : Royal Society of Chemistry
Roč. 6, č. 36 (2016), s. 30710-30721Number of pages 22 s. Language eng - English Country GB - United Kingdom Keywords FREE-ENERGY CALCULATIONS ; PARTICLE MESH EWALD ; ALPHA-CHITIN ; CRYSTAL-STRUCTURE ; INSECT CHITIN ; SURFACE-AREA ; AB-INITIO Subject RIV BO - Biophysics Institutional support UFM-A - RVO:68081723 UT WOS 000373061600093 DOI 10.1039/c6ra00107f Annotation Chitin is one of the most abundant structural biomolecules in nature, where it occurs in the form of nanofibrils that are the smallest building blocks for many biological structural materials, such as the exoskeleton of Arthropoda. Despite this fact, little is known about the structural properties of these nanofibrils. Here, we present a theoretical study of a single chitin molecule and 10 alpha-chitin nanofibrils with different numbers of chains in an aqueous environment that mimics the conditions in natural systems during self-assembly. Our extensive analysis of the molecular dynamics trajectories, including free energy calculations for every model system, reveals not only the structural properties of the nanofibrils, but also provides insight into the principles of nanofibril formation. We identified the fundamental phenomena occurring in the chitin nanofibrils such as their hydrogen bonding pattern and resulting helical shape. With increasing size, the nanofibrils become increasingly stable and their structural properties approach those of crystalline alpha-chitin if they consist of more than 20 chains. Interestingly, this coincides with the typical size of chitin nanofibrils observed in natural systems, suggesting that their evolutionary success was at least partially driven by these specific structure-property relations Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2017
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