ArticleJournal of computer-aided molecular design2025
A DFT-based investigation of chitin-to-chitosan transition: effects of N-acetylation on structure and reactivity.
Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Quaternary Ammonium-Functionalized Chitosan as a Next-Generation Antifungal Platform: Chemistry, Mechanisms, and Therapeutic Applications.Marine drugs · 2026Review
- Oral Chitosan-Tripolyphosphate Nanoparticles Enhance the Metabolic Regulatory Effects of Snow Lotus Polysaccharide in Type 2 Diabetes.Pharmaceutics · 2026Article
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Authors and funding
1 author.
Funding
Abstract
The degree and pattern of deacetylation in chitin-derived polymers critically determine their physicochemical properties and functional potential. In this study, a comprehensive theoretical analysis is performed of decameric chitin-like chains with systematically varied degrees of deacetylation (DDA), using density functional theory (DFT), electrostatic surface mapping, noncovalent interaction (NCI) analysis, and global reactivity descriptors. Structural optimizations revealed that partial deacetylation induces significant torsional rearrangements and enhanced intra-chain hydrogen bonding, leading to increased conformational flexibility. Molecular electrostatic potential (MEP) surfaces demonstrated a transition from neutral, acetyl-dominated topologies to highly polarized and reactive amine-rich domains. NCI analysis confirmed the emergence of cooperative hydrogen bonding and van der Waals networks in mid-range DDA structures. Furthermore, HOMO-LUMO analysis and TAFF-derived descriptors identified 20% ([[GlcNac]
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