J 2016

The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations

STŘELCOVÁ, Zora, Petr KULHÁNEK, Martin FRIÁK, Helge-Otto FABRITIUS, Michal PETROV et. al.

Základní údaje

Originální název

The structure and dynamics of chitin nanofibrils in an aqueous environment revealed by molecular dynamics simulations

Autoři

STŘELCOVÁ, Zora (203 Česká republika, domácí), Petr KULHÁNEK (203 Česká republika, domácí), Martin FRIÁK (203 Česká republika, domácí), Helge-Otto FABRITIUS (276 Německo), Michal PETROV (276 Německo), Joerg NEUGEBAUER (276 Německo) a Jaroslav KOČA (203 Česká republika, garant, domácí)

Vydání

RSC Advances, Cambridge, Royal Society of Chemistry, 2016, 2046-2069

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10600 1.6 Biological sciences

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

Impakt faktor

Impact factor: 3.108

Kód RIV

RIV/00216224:14740/16:00090502

Organizační jednotka

Středoevropský technologický institut

UT WoS

000373061600093

Klíčová slova anglicky

FREE-ENERGY CALCULATIONS; PARTICLE MESH EWALD; ALPHA-CHITIN; CRYSTAL-STRUCTURE; INSECT CHITIN; SURFACE-AREA; AB-INITIO; CUTICLE; EXOSKELETON; CHITOSAN

Štítky

Změněno: 4. 8. 2016 14:00, Mgr. Eva Špillingová

Anotace

V originále

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV
Název: CEITEC - central european institute of technology
LQ1601, projekt VaV
Název: CEITEC 2020 (Akronym: CEITEC2020)
Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020