Dissolution of chitosan nanocrystals in aqueous media of different acidity. Molecular dynamic study

Naumov, V.S.; Ignatov, Stanislav K.

doi:10.1016/j.carbpol.2018.12.019

Cited by 10 publications

(7 citation statements)

References 34 publications

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“…The α-chitin nanocrystals as well as chitin and chitosan oligomer chains were constructed in silico, based on experimentally determined data as described below. The chitin and chitosan monomer coordinates were obtained from Naumov and Ignatov 12 and assembled into oligomers and an α-chitin nanocrystal 13 using an in-house Python script. The atoms names are given in Figure 1 .…”

Section: Methodsmentioning

confidence: 99%

Chitin and Chitosan Binding to the α-Chitin Crystal: A Molecular Dynamics Study

et al. 2023

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Understanding the binding of chitosan oligomers to the surface of a chitin nanocrystal is important for improving the enzymatic deacetylation of chitin and for the design of chitin/chitosan composite films. Here, we study the binding of several chito-oligomers to the (100) surface of an α-chitin crystal using molecular dynamics (MD), steered MD, and umbrella sampling. The convergence of the free energy was carefully considered and yielded a binding energies of −12.5 and −2 kcal mol–1 for 6-monomer-long chitin and uncharged chitosan oligomers, respectively. We also found that the results for the umbrella sampling were consistent with the force profile from the steered MD and with classical MD simulations of the adsorption process. Our results give insight into the molecular-scale interactions, which can be helpful for the design of new chitin composite films. Furthermore, the free energy curves we present can be used to validate coarse-grained models for chitin and chitosan, which are necessary to study the self-assembly of chitin crystals due to the long time scale of the process.

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Section: Methodsmentioning

confidence: 99%

Chitin and Chitosan Binding to the α-Chitin Crystal: A Molecular Dynamics Study

et al. 2023

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“…Previous studies have manifested that the hydrogen bonds play a significant role in the formation and strengthening of diverse molecular structures. 62,63 Therefore, the all-atom MD were performed to verify the presence and dig the details of the hydrogen bonding in TA and PVA. Figure 3a displayed the snapshot of simulated geometrical structure of PVA-TA with hydrogen bonds formed between them.…”

Section: Hydrogen Bonding Between Pva and Tamentioning

confidence: 99%

Drug cross‐linking electrospun fiber for effective infected wound healing

Luo

Zheng

Wang

et al. 2023

Bioengineering & Transla Med

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The management of infected wounds is still an intractable challenge in clinic. Development of antibacterial wound dressing is of great practical significance for wound management. Herein, a natural‐derived antibacterial drug, tannic acid (TA), was incorporated into the electrospun polyvinyl alcohol (PVA) fiber (TA/PVA fiber, 952 ± 40 nm in diameter). TA worked as a cross‐linker via hydrogen bonding with PVA to improve the physicochemical properties of the fiber and to reach a sustained drug release (88% release of drug at 48 h). Improved mechanical property (0.8–1.2 MPa) and computational simulation validated the formation of the hydrogen bonds between TA and PVA. Moreover, the antibacterial and anti‐inflammatory characteristics of TA laid the foundation for the application of TA/PVA fiber in repairing infected wounds. Meanwhile, in vitro studies proved the high hemocompatibility and cytocompatibility of TA/PVA fiber. Further in vivo animal investigation showed that the TA/PVA fiber promoted the repair of infected wound by inhibiting the bacterial growth, promoting granulation formation, and collagen matrix deposition, accelerating angiogenesis, and inducing M2 macrophage polarization within 14 days. All the data demonstrated that the TA cross‐linked fiber would be a potent dressing for bacteria‐infected wound healing.

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“…[17][18][19] Molecular simulation is crucial for studying polymer adsorption at the atomic level, and there is a substantial amount of literature available on this topic. [20][21][22][23][24][25] Raghu et al 26 conducted a study on the synthesized polyurethanes using molecular simulation techniques. The solubility parameters obtained using the group contribution method showed a significant level of agreement with the values calculated from molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

“…Molecular simulation is crucial for studying polymer adsorption at the atomic level, and there is a substantial amount of literature available on this topic 20–25 . Raghu et al 26 conducted a study on the synthesized polyurethanes using molecular simulation techniques.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of the solubility of chitosan grafted polyacrylamide and its adsorption mechanism with kaolinite: Impact of length and distribution of branched‐chain

Zhao,

Zou,

Liu

et al. 2024

J of Applied Polymer Sci

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Graft modification can effectively improve the flocculation performance of chitosan. In this work, molecular dynamics simulations were employed to investigate the water solubility of chitosan‐grafted polyacrylamide (CTS‐g‐PAM) and its adsorption mechanism with kaolinite, focusing on the effects of branched‐chain length and distribution. The solubility parameters obtained from the simulations align better with those calculated using the group contribution method. The radius of gyration (Rg), solvation free energy (∆GSFE), mean square displacement and diffusion coefficient were utilized to analyze changes in solubility of these CTS‐g‐PAM in aqueous solution. The adsorption interaction between CTS‐g‐PAM and kaolinite was investigated using interaction energy and diffusion coefficients. The water solubility of CTS‐g‐PAM initially increased, followed by a subsequent decrease as the length of branched‐chain increased along with a decrease in their number. Similarly, the adsorption interaction between CTS‐g‐PAM and kaolinite increased firstly followed by a decrease with increasing branched‐chain length. The magnitude of interaction energy with kaolinite (0 0 1) followed the order of CA10‐12 (−826.227 kcal/mol) >CA8‐15 (−744.583 kcal/mol) >CA6‐20 (−637.366 kcal/mol) >CA12‐10 (−598.109 kcal/mol). These trends align with the findings of flocculation tests. Our work provides a theoretical basis for designing chitosan‐based flocculants with enhanced water solubility and improved flocculation efficiency.

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Dissolution of chitosan nanocrystals in aqueous media of different acidity. Molecular dynamic study

Cited by 10 publications

References 34 publications

Chitin and Chitosan Binding to the α-Chitin Crystal: A Molecular Dynamics Study

Chitin and Chitosan Binding to the α-Chitin Crystal: A Molecular Dynamics Study

Drug cross‐linking electrospun fiber for effective infected wound healing

Molecular dynamics simulations of the solubility of chitosan grafted polyacrylamide and its adsorption mechanism with kaolinite: Impact of length and distribution of branched‐chain

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