The Molecular Structure and Conformational Dynamics of Chitosan Polymers: An Integrated Perspective from Experiments and Computational Simulations

Cunha, Richard A.; Soares, Thereza A.; Rusu, Victor H.; Pontes, Frederico J. S.; Franca, Eduardo de Faria; Lins, Roberto D.

doi:10.5772/51803

Cited by 10 publications

(7 citation statements)

References 163 publications

(227 reference statements)

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“…Furthermore, rigorous statistical mechanics theory can be applied to relate the ensemble of microscopic configurations with macroscopic thermodynamic properties. Classical molecular simulations have been applied to study a wide range of biomaterial systems such as supramolecular biopolymer, DNA-based bioconjugate, self-assembling peptides, − carbohydrate-based biomaterials, , and lipid membranes. − …”

Section: Methodsmentioning

confidence: 99%

Computational Design of Peptides for Biomaterials Applications

Wang

Stebe

Fuente-Núñez

et al. 2023

ACS Appl. Bio Mater.

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Computer-aided molecular design and protein engineering emerge as promising and active subjects in bioengineering and biotechnological applications. On one hand, due to the advancing computing power in the past decade, modeling toolkits and force fields have been put to use for accurate multiscale modeling of biomolecules including lipid, protein, carbohydrate, and nucleic acids. On the other hand, machine learning emerges as a revolutionary data analysis tool that promises to leverage physicochemical properties and structural information obtained from modeling in order to build quantitative protein structure−function relationships. We review recent computational works that utilize state-of-the-art computational methods to engineer peptides and proteins for various emerging biomedical, antimicrobial, and antifreeze applications. We also discuss challenges and possible future directions toward developing a roadmap for efficient biomolecular design and engineering.

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Section: Methodsmentioning

confidence: 99%

Computational Design of Peptides for Biomaterials Applications

Wang

Stebe

Fuente-Núñez

et al. 2023

ACS Appl. Bio Mater.

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“…Exhibiting structural features similar to that of α-chitin, chitosan exhibits an ordered fibrillar twofold helix structure with the polymer chains oriented along the b-axis of the unit cell [56,65]. The crystal packing is formed from a zig-zag-like organization of anti-parallel chitosan chains (figure 2b,c,g); however, unlike α-chitin, chitosan chains can also adopt several distinct conformations, including a variety of helical conformations affected by the level of acetylation [65,66]. Our proposed crystallographic phase identification of the processed chitosan assumes an α-chitin structure, which was de-acetylated and fit using Pawley fit routine to the chitosan crystal model, with a P 21 21 21 (no.…”

Section: X-ray Diffractionmentioning

confidence: 99%

Driving macro-scale transformations in three-dimensional-printed biopolymers through controlled induction of molecular anisotropy at the nanoscale

Mogas-Soldevila,

Duro-Royo,

Lizardo

et al. 2024

Interface Focus.

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Motivated by the need to harness the properties of renewable and biodegradable polymers for the design and manufacturing of multi-scale structures with complex geometries, we have employed our additive manufacturing platform that leverages molecular self-assembly for the production of metre-scale structures characterized by complex geometries and heterogeneous material composition. As a precursor material, we used chitosan, a chemically modified form of chitin, an abundant and sustainable structural polysaccharide. We demonstrate the ability to control concentration-dependent crystallization as well as the induction of the preferred orientation of the polymer chains through the combination of extrusion-based robotic fabrication and directional toolpathing. Anisotropy is demonstrated and assessed through high-resolution micro-X-ray diffraction in conjunction with finite element simulations. Using this approach, we can leverage controlled and user-defined small-scale propagation of residual stresses to induce large-scale folding of the resulting structures.

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“…The average GlcNAc per 100 chitosan monomers in percentile unit indicates polymer acetylation. The solubility and conformation of the chitosan polymer depend on the level of acetylation [47].…”

Section: Molecular Structure Of Chitosanmentioning

confidence: 99%

“…The average GlcNAc per 100 chitosan in percentile unit indicates polymer acetylation. The solubility and conform chitosan polymer depend on the level of acetylation [47]. Conventionally, we call it a chitosan if the chitin polymers' acetylation le 50%.…”

Section: Molecular Structure Of Chitosanmentioning

confidence: 99%

Effect of Chitosan on the Number of Streptococcus mutans in Saliva: A Meta-Analysis and Systematic Review

Róna,

Bencze,

Kelemen

et al. 2023

IJMS

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We conducted a meta-analysis and systematic review to investigate the efficacy of chitosan-containing chewing gums, and to test their inhibitory effects on Streptococcus mutans. The systematic search was performed in three databases (Cochrane Library, EMBASE, and PubMed) and included English-language randomized–controlled trials to compare the efficacy of chitosan in reducing the number of S. mutans. To assess the certainty of evidence, the GRADE tool was used. Mean differences were calculated with a 95% confidence interval for one outcome: bacterial counts in CFU/mL. The protocol of the study was registered on PROSPERO, registration number CRD42022365006. Articles were downloaded (n = 6758) from EMBASE (n = 2255), PubMed (n = 1516), and Cochrane (n = 2987). After the selection process, a total of four articles were included in the qualitative synthesis and three in the quantitative synthesis. Our results show that chitosan reduced the number of bacteria. The difference in mean quantity was −4.68 × 105. The interval of the random-effects model was [−2.15 × 106; 1.21 × 106] and the prediction interval was [1.03 × 107; 9.40 × 106]. The I2 value was 98% (p = 0.35), which indicates a high degree of heterogeneity. Chitosan has some antibacterial effects when used as a component of chewing gum, but further studies are needed. It can be a promising antimicrobial agent for prevention.

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The Molecular Structure and Conformational Dynamics of Chitosan Polymers: An Integrated Perspective from Experiments and Computational Simulations

Cited by 10 publications

References 163 publications

Computational Design of Peptides for Biomaterials Applications

Computational Design of Peptides for Biomaterials Applications

Driving macro-scale transformations in three-dimensional-printed biopolymers through controlled induction of molecular anisotropy at the nanoscale

Effect of Chitosan on the Number of Streptococcus mutans in Saliva: A Meta-Analysis and Systematic Review

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