Unraveling the Impact of Acetylation Patterns in Chitosan Oligomers on Cu<sup>2+</sup> Ion Binding: Insights from DFT Calculations.

Singh, Ratna; Smiatek, Jens; Moerschbacher, Bruno M

Unraveling the Impact of Acetylation Patterns in Chitosan Oligomers on Cu²⁺ Ion Binding: Insights from DFT Calculations.

Singh, Ratna; Smiatek, Jens; Moerschbacher, Bruno M.

Afiliación

Singh R; Institute for Biology and Biotechnology of Plants, University of Münster, Schlossplatz 8, 48143 Münster, Germany.
Smiatek J; Institute for Computational Physics, Universität Stuttgart, Allmandring 3, 70569 Stuttgart, Germany.
Moerschbacher BM; Institute for Biology and Biotechnology of Plants, University of Münster, Schlossplatz 8, 48143 Münster, Germany.

Int J Mol Sci ; 24(18)2023 Sep 07.

Article en En | MEDLINE | ID: mdl-37762095

Palabras clave

GlcN subunit with Cu2+ bound at 2'NH2 (D-Cu = M); N-acetyl-d-glucosamine (A); average local ionization energy (I); copper-chitosan complex; d-glucosamine (D); density functional theory (DFT); frontier molecular orbital theory (FMO); quantum mechanics

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Int J Mol Sci Año: 2023 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Suiza

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