Chitin and chitosan binding to the α-chitin crystal; a molecular dynamics study
Hudek, Magdalena and Kubiak-Ossowska, Karina and Johnston, Karen and Ferro, Valerie A. and Mulheran, Paul A. (2023) Chitin and chitosan binding to the α-chitin crystal; a molecular dynamics study. ACS Omega, 8 (3). pp. 3470-3477. ISSN 2470-1343 (https://doi.org/10.1021/acsomega.2c07495)
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Abstract
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.
ORCID iDs
Hudek, Magdalena ORCID: https://orcid.org/0000-0003-2087-1498, Kubiak-Ossowska, Karina, Johnston, Karen ORCID: https://orcid.org/0000-0002-5817-3479, Ferro, Valerie A. ORCID: https://orcid.org/0000-0003-1967-3603 and Mulheran, Paul A. ORCID: https://orcid.org/0000-0002-9469-8010;-
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Item type: Article ID code: 83616 Dates: DateEvent10 January 2023Published10 January 2023Published Online16 December 2022AcceptedSubjects: Technology > Chemical engineering Department: Faculty of Engineering > Chemical and Process Engineering
Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical SciencesDepositing user: Pure Administrator Date deposited: 21 Dec 2022 16:20 Last modified: 30 Sep 2024 00:32 URI: https://strathprints.strath.ac.uk/id/eprint/83616