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@article{1350886,
author = {Střelcová, Zora and Kulhánek, Petr and Friák, Martin and Fabritius, HelgeandOtto and Petrov, Michal and Neugebauer, Joerg and Koča, Jaroslav},
article_location = {Cambridge},
article_number = {36},
doi = {http://dx.doi.org/10.1039/c6ra00107f},
keywords = {FREE-ENERGY CALCULATIONS; PARTICLE MESH EWALD; ALPHA-CHITIN; CRYSTAL-STRUCTURE; INSECT CHITIN; SURFACE-AREA; AB-INITIO; CUTICLE; EXOSKELETON; CHITOSAN},
language = {eng},
issn = {2046-2069},
journal = {RSC Advances},
title = {The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations},
url = {http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA00107F#!divAbstract},
volume = {6},
year = {2016}
}
TY - JOUR
ID - 1350886
AU - Střelcová, Zora - Kulhánek, Petr - Friák, Martin - Fabritius, Helge-Otto - Petrov, Michal - Neugebauer, Joerg - Koča, Jaroslav
PY - 2016
TI - The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations
JF - RSC Advances
VL - 6
IS - 36
SP - 30710-30721
EP - 30710-30721
PB - Royal Society of Chemistry
SN - 20462069
KW - FREE-ENERGY CALCULATIONS
KW - PARTICLE MESH EWALD
KW - ALPHA-CHITIN
KW - CRYSTAL-STRUCTURE
KW - INSECT CHITIN
KW - SURFACE-AREA
KW - AB-INITIO
KW - CUTICLE
KW - EXOSKELETON
KW - CHITOSAN
UR - http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA00107F#!divAbstract
L2 - http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA00107F#!divAbstract
N2 - 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.
ER -
STŘELCOVÁ, Zora, Petr KULHÁNEK, Martin FRIÁK, Helge-Otto FABRITIUS, Michal PETROV, Joerg NEUGEBAUER a Jaroslav KOČA. The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations. \textit{RSC Advances}. Cambridge: Royal Society of Chemistry, 2016, roč.~6, č.~36, s.~30710-30721. ISSN~2046-2069. Dostupné z: https://dx.doi.org/10.1039/c6ra00107f.
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