biostudies-literatureAnugrah DSBAtma Jaya Catholic University of Indonesia703https://www.ebi.ac.uk/biostudies/studies/S-EPMC9689446biostudies-literatureUnknown8(11)The abundance of applications of alginates in aqueous surroundings created by their interactions with water is a fascinating area of research. In this paper, computational analysis was used to evaluate the conformation, hydrogen bond network, and stabilities for putative intermolecular interactions between alginate dimers and water molecules. Two structural forms of alginate (alginic acid, alg, and sodium alginate, SA) were evaluated for their interactions with water molecules. The density functional theory (DFT-D3) method at the B3LYP functional and the basis set 6-31++G** was chosen for calculating the data. Hydrogen bonds were formed in the Alg-(H<sub>2</sub>O)<sub>n</sub> complexes, while the SA-(H<sub>2</sub>O)<sub>n</sub> complexes showed an increase in Van der Walls interactions andGels (Basel, Switzerland)Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules.PMC96894460220/III/LPPM-PM.10.01/02/2022Polanen MRISiahaan PPutro PAAnugrah DSBDarmalim LVSasongko NARamadhan ZRfalseQuantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules.The abundance of applications of alginates in aqueous surroundings created by their interactions with water is a fascinating area of research. In this paper, computational analysis was used to evaluate the conformation, hydrogen bond network, and stabilities for putative intermolecular interactions between alginate dimers and water molecules. Two structural forms of alginate (alginic acid, alg, and sodium alginate, SA) were evaluated for their interactions with water molecules. The density functional theory (DFT-D3) method at the B3LYP functional and the basis set 6-31++G** was chosen for calculating the data. Hydrogen bonds were formed in the Alg-(H<sub>2</sub>O)<sub>n</sub> complexes, while the SA-(H<sub>2</sub>O)<sub>n</sub> complexes showed an increase in Van der Walls interactions and2022-01-01T00:00:00Z2022 Oct2025-04-05T15:21:29.386Z2025-04-05T15:21:29.386ZS-EPMC96894463635461110.3390/gels8110703