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

Střelcová, Zora; Kulhánek, Petr; Friák, Martin; Fabritius, Helge-Otto; Petrov, Michal; Neugebauer, Jörg; Koča, Jaroslav

doi:10.1039/c6ra00107f

Cited by 22 publications

(28 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The average twist of 0.3 °/nm was observed for single nanocrystals of both handedness in the whole sample set with slightly larger twists being present in the shortest nanocrystals. Contrary to the molecular dynamics study of Střelcová et al (2016), 137 the mean cross-sectional aspect ratio, when measured from the cross-sectional dimensions of each analysed segment, did not influence the twist magnitude significantly.…”

Section: Chirality Of Never-dried Chitin Nanocrystalscontrasting

confidence: 91%

“…The chirality of chitin, although a related polysaccharide, has been much less studied, with only computational studies being available. 136,137 In Paper III, we explore experimentally ChNCs using tomographic 3D reconstructions to yield insights in their aggregation and chirality properties. As drying-induced forces can influence the material's morphological characterization, 132,133,138 we utilize never-dried ChNCs to preserve their hydrated morphology.…”

Section: Chirality Of Never-dried Chitin Nanocrystals Isolated From Crustacean Residuementioning

confidence: 99%

“…For ChNCs, in the molecular dynamics study of Beckham & Crowley (2011), 136 agreement on the reported ChNC crystal structure in water was achieved but without any helical twisting. On the other hand, Střelcová et al (2016) 137 studied the twisting of hydrated 20 N-acetylglucosamine units long ChNCs (ca. 10.6 nm) finding values roughly between 1-22 °/nm and an increase in twist with increasing number of adjacent chitin chains.…”

Section: Chiral Twist In Chitin Nanocrystalsmentioning

confidence: 99%

See 2 more Smart Citations

Morphology-Controlled Synthesis of Colloidal Polyphenol Particles from Aqueous Solutions of Tannic Acid

Kämäräinen

Ago

Greca

et al. 2019

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

The properties and application of particulate systems can be tailored by gaining control on their morphology. Here, a facile method is described for the bottom-up synthesis of biobased colloidal particles with varied morphologies by simple aqueous oxidation of tannic acid used as a precursor in alkaline solutions. Initial tannic acid concentrations of 1−2 wt % produce the largest crystalline yields, while total precipitate yields (up to 64%) are achieved at 2 wt %. Structural and thermochemical evaluations are reported from measurements based on X-ray diffraction and thermogravimetry, as well as infrared, mass, nuclear magnetic resonance, and X-ray photoelectron spectroscopies. The analyses suggest a galloyl-rich composition of the particles with thermal stability up to 450−500 °C. We show that the selection of the base species and pH affords control of the particle morphologies that include rods, platelets, rhomboids, cuboids, and quasi-spherical shapes. The main cause−effect relations are elucidated from principal component analysis of process conditions and particle morphogenetic parameters, which are derived from their physical dimensions and yield. The results indicate an anticorrelation between base countercation ionic radius and particle volume, whereas base strength and initial solution pH correlate with the total precipitate yield and elongated morphologies, respectively.

show abstract

Section: Chirality Of Never-dried Chitin Nanocrystalscontrasting

confidence: 91%

Section: Chirality Of Never-dried Chitin Nanocrystals Isolated From Crustacean Residuementioning

confidence: 99%

Section: Chiral Twist In Chitin Nanocrystalsmentioning

confidence: 99%

See 1 more Smart Citation

Morphology-Controlled Synthesis of Colloidal Polyphenol Particles from Aqueous Solutions of Tannic Acid

Kämäräinen

Ago

Greca

et al. 2019

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

show abstract

“…However, because SmChiA moves forward and backward with chitin chain decrystallisation and recrystallisation, respectively, this inconsistency can be solved by assuming that single chitobiose unit decrystallisation requires ~23 kcal mol −1 and the total free energies between forward- and backward-stepped states are almost similar. This value is larger than the free energy required for chitin decrystallisation in the absence of chitinase, estimated using the MD umbrella sampling (−6 to −8 kcal mol −1 per chitobiose) 37 , whereas similar to that estimated by the MM/Poisson–Boltzmann surface area (PBSA) method (−8.7 kcal mol −1 per N -acetyl glucosamine, thus −17.4 kcal mol −1 per chitobiose) 38 . In the former case, position-difference of the single chitin chain on crystal surface was discussed and, in the latter case, effect of the crystal size was taken into consideration.…”

Section: Discussionmentioning

confidence: 62%

Processive chitinase is Brownian monorail operated by fast catalysis after peeling rail from crystalline chitin

et al. 2018

View full text Add to dashboard Cite

Processive chitinase is a linear molecular motor which moves on the surface of crystalline chitin driven by processive hydrolysis of single chitin chain. Here, we analyse the mechanism underlying unidirectional movement of Serratia marcescens chitinase A (SmChiA) using high-precision single-molecule imaging, X-ray crystallography, and all-atom molecular dynamics simulation. SmChiA shows fast unidirectional movement of ~50 nm s−1 with 1 nm forward and backward steps, consistent with the length of reaction product chitobiose. Analysis of the kinetic isotope effect reveals fast substrate-assisted catalysis with time constant of ~3 ms. Decrystallization of the single chitin chain from crystal surface is the rate-limiting step of movement with time constant of ~17 ms, achieved by binding free energy at the product-binding site of SmChiA. Our results demonstrate that SmChiA operates as a burnt-bridge Brownian ratchet wherein the Brownian motion along the single chitin chain is rectified forward by substrate-assisted catalysis.

show abstract

“…Chitin is the second most abundant biopolymer on earth, having global reserves of 100 billion tons [1]. Waste from the seafood industry is a great source of chitin, because it represents the matrix of the hierarchically structured, fiber-based composite constituting the exoskeleton of crustaceans [2]. On a global level, about 6 mega tons of crustacean shells are discarded per year [3].…”

Section: Introductionmentioning

confidence: 99%

Chitin Nanofibrils in Poly(Lactic Acid) (PLA) Nanocomposites: Dispersion and Thermo-Mechanical Properties

Coltelli

Cinelli

Gigante

et al. 2019

IJMS

View full text Add to dashboard Cite

Chitin-nanofibrils are obtained in water suspension at low concentration, as nanoparticles normally are, to avoid their aggregation. The addition of the fibrils in molten PLA during extrusion is thus difficult and disadvantageous. In the present paper, the use of poly(ethylene glycol) (PEG) is proposed to prepare a solid pre-composite by water evaporation. The pre-composite is then added to PLA in the extruder to obtain transparent nanocomposites. The amount of PEG and chitin nanofibrils was varied in the nanocomposites to compare the reinforcement due to nanofibrils and plasticization due to the presence of PEG, as well as for extrapolating, where possible, the properties of reinforcement due to chitin nanofibrils exclusively. Thermal and morphological properties of nanocomposites were also investigated. This study concluded that chitin nanofibrils, added as reinforcing filler up to 12% by weight, do not alter the properties of the PLA based material; hence, this additive can be used in bioplastic items mainly exploiting its intrinsic anti-microbial and skin regenerating properties.

show abstract

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

Abstract: The structure–property relations reveal the typical size of chitin nanofibrils observed in natural systems.

Cited by 22 publications

References 54 publications

Morphology-Controlled Synthesis of Colloidal Polyphenol Particles from Aqueous Solutions of Tannic Acid

Morphology-Controlled Synthesis of Colloidal Polyphenol Particles from Aqueous Solutions of Tannic Acid

Processive chitinase is Brownian monorail operated by fast catalysis after peeling rail from crystalline chitin

Chitin Nanofibrils in Poly(Lactic Acid) (PLA) Nanocomposites: Dispersion and Thermo-Mechanical Properties

Contact Info

Product

Resources

About