ArticleJournal of molecular modeling2018
A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.
Article in Journal of molecular modeling, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Theoretical study of the reactivity of oligo-pyrrole derivatives linked at their ends to the Magnesol, Ferrol, and Zinkol fragments: NBO, DFT, and TD-DFT calculations.Journal of molecular modeling · 2025Article
- First principles modelling of the ion binding capacity of finger millet.NPJ science of food · 2024Article
- Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD-DFT calculations.Journal of molecular modeling · 2023Article
- Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules.Gels (Basel, Switzerland) · 2022Article
- Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NHJournal of molecular modeling · 2021Article
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4 authors.
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Abstract
The density functional theory method using the B3LYP/6-31G(d,p) level of theory was used to perform isoenergetic maps in order to determine the lower energy conformers of four disaccharides constituting alginic acids, which are based on β-D-mannuronic (M) and α-L-guluronic acid (G), called MM, GG, MG, and GM. The preferred structures are combined to monovalent (Li
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