biostudies-literatureCortes-Huerto RCarl-Zeiss-StiftungDeutsche Forschungsgemeinschaft1748-1760https://www.ebi.ac.uk/biostudies/studies/S-EPMC11898071biostudies-literatureUnknown26(3)Callose, a polysaccharide closely related to cellulose, plays a crucial role in plant development and resistance to environmental stress. These functions are often attributed to the enhancement by callose of the mechanical properties of semiordered assemblies of cellulose nanofibers. A recent study, however, suggested that the enhancement of mechanical properties by callose might be due to its ability to order neighboring water molecules, resulting in the formation, up to room temperature, of solid-like water-callose domains. This hypothesis is tested by atomistic molecular dynamics simulations using <i>ad hoc</i> models consisting of callose and cellulose hydrogels. The simulation results, however, do not show significant crystallinity in the callose/water samples. Moreover, the computatiBiomacromoleculesSimulation Study of the Water Ordering Effect of the β-(1,3)-Glucan Callose Biopolymer.PMC11898071SFB-TRR146Ballone PForero-Martinez NCCortes-Huerto RfalseSimulation Study of the Water Ordering Effect of the β-(1,3)-Glucan Callose Biopolymer.Callose, a polysaccharide closely related to cellulose, plays a crucial role in plant development and resistance to environmental stress. These functions are often attributed to the enhancement by callose of the mechanical properties of semiordered assemblies of cellulose nanofibers. A recent study, however, suggested that the enhancement of mechanical properties by callose might be due to its ability to order neighboring water molecules, resulting in the formation, up to room temperature, of solid-like water-callose domains. This hypothesis is tested by atomistic molecular dynamics simulations using <i>ad hoc</i> models consisting of callose and cellulose hydrogels. The simulation results, however, do not show significant crystallinity in the callose/water samples. Moreover, the computati2025-01-01T00:00:00Z2025 Mar2025-04-03T23:56:57.735Z2025-04-03T23:56:57.735ZS-EPMC118980713990744010.1021/acs.biomac.4c01524