Solvation of xyloglucan in water/alcohol systems by molecular dynamics simulation

Umemura, Myco; Yuguchi, Yoshiaki

doi:10.1007/s10570-009-9278-0

Cited by 17 publications

(9 citation statements)

References 30 publications

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“…Hemicelluloses, like polysaccharides, contained many hydroxyl groups that form hydrogen bonds with the water molecules. When ethanol is added, it adheres to the polysaccharides through hydrophobic interactions and rearranges hydrogen bonds between water and ethanol, resulting in the possibility for the polysaccharide chains to set hydrogen bonds between each other, thus inducing their precipitation [84,85].…”

Section: Ethanol Additionmentioning

confidence: 99%

Lignocellulosic Biomass Mild Alkaline Fractionation and Resulting Extract Purification Processes: Conditions, Yields, and Purities

2020

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Fractionation of lignocellulose is a fundamental step in the valorization of cellulose, hemicelluloses, and lignin to produce various sustainable fuels, materials and chemicals. Strong alkaline fractionation is one of the most applied processes since the paper industry has been using it for more than a century, and the mineral acid fractionation process is currently the most applied for the production of cellulosic ethanol. However, in the last decade, mild alkaline fractionation has been becoming increasingly widespread in the frame of cellulosic ethanol biorefineries. It leads to the solubilization of hemicelluloses and lignin at various extent depending on the conditions of the extraction, whereas the cellulose remains insoluble. Some studies showed that the cellulose saccharification and fermentation into ethanol gave higher yields than the mineral acid fractionation process. Besides, contrary to the acid fractionation process, the mild alkaline fractionation process does not hydrolyze the sugar polymers, which can be of interest for different applications. Lignocellulosic mild alkaline extracts contain hemicelluloses, lignin oligomers, phenolic monomers, acetic acid, and inorganic salts. In order to optimize the economic efficiency of the biorefineries using a mild alkaline fractionation process, the purification of the alkaline extract to valorize its different components is of major importance. This review details the conditions used for the mild alkaline fractionation process and the purification techniques that have been carried out on the obtained hydrolysates, with a focus on the yields and purities of the different compounds.Clean Technol. 2020, 2 92 (also known as Kraft) processes. These processes induce the dissociation of cellulose fibers from lignin and hemicelluloses by the cooking chemicals [8,9]. Kraft and soda processes rely on alkaline chemicals, the former being mainly used for wood hydrolysis, while the latter is commonly applied to non-wood biomass, such as bagasse, straw, grass or bamboo [9]. In both processes, lignin, low molecular weight hemicelluloses and other extractives from the wood are dissolved in what is called the black liquor [10]. The third process in the papermaking industry is the sulfite process, developed by Tilghman [11]. The wood chips are cooked in a mixture of sulfurous acid and bisulfide ions which dissolve lignin and hemicelluloses [12]. Sulfite pulps account for less than 10% of the total chemical pulp production [13].For decades, the black liquor was burnt to produce steam and electricity. The characterization, fractionation, and recovery of the compounds from black liquor in order to valorize them into materials and chemicals appeared only in the 1980s [14,15]. With the expansion of lignocellulosic biorefineries to produce other materials than paper -energy (liquid fuels like ethanol) and chemical intermediates -and the constraint of limiting the cost of the fractionation step, mild alkaline fractionation gained importance [16,17]. It also challenges the acid fra...

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Section: Ethanol Additionmentioning

confidence: 99%

Lignocellulosic Biomass Mild Alkaline Fractionation and Resulting Extract Purification Processes: Conditions, Yields, and Purities

2020

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“…Observations from molecular modeling simulations using an example galactoxyloglucan oligosaccharide [123,124] may help explain some of the aggregation behavior observed for cranberry xyloglucans during chromatographic separations with alcohol-water solvent mixtures. The xyloglucan used for modeling studies [123,124] was composed of a 12-unit β-(1→4)-linked glucosyl main chain substituted with α-(1→6)-xylosyl side chains that were either unsubstituted or further substituted with β-(1→2)-galactose. When fully solubilized in water, the model galactoxyloglucan was found to prefer a twisted conformation where the side chains stabilized the backbone through inter-residue hydrogen bonds [123].…”

Section: Chromatographic Resolution and Aggregation Behaviormentioning

confidence: 99%

“…When 23.6% ethanol was added to the simulation [124], it was found that ethanol molecules aggregated around the xyloglucan structure, effectively displacing water molecules and slowing the shrinking-swelling motion of the xyloglucan that normally occurs in water-only solution [123]. The side chain interactions that stabilized the twisted backbone conformation were apparently unaffected by the addition of ethanol.…”

Section: Chromatographic Resolution and Aggregation Behaviormentioning

confidence: 99%

Oligosaccharides and Complex Carbohydrates: A New Paradigm for Cranberry Bioactivity

Coleman

Ferreira

2020

Molecules

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Cranberry is a well-known functional food, but the compounds directly responsible for many of its reported health benefits remain unidentified. Complex carbohydrates, specifically xyloglucan and pectic oligosaccharides, are the newest recognized class of biologically active compounds identified in cranberry materials. Cranberry oligosaccharides have shown similar biological properties as other dietary oligosaccharides, including effects on bacterial adhesion, biofilm formation, and microbial growth. Immunomodulatory and anti-inflammatory activity has also been observed. Oligosaccharides may therefore be significant contributors to many of the health benefits associated with cranberry products. Soluble oligosaccharides are present at relatively high concentrations (~20% w/w or greater) in many cranberry materials, and yet their possible contributions to biological activity have remained unrecognized. This is partly due to the inherent difficulty of detecting these compounds without intentionally seeking them. Inconsistencies in product descriptions and terminology have led to additional confusion regarding cranberry product composition and the possible presence of oligosaccharides. This review will present our current understanding of cranberry oligosaccharides and will discuss their occurrence, structures, ADME, biological properties, and possible prebiotic effects for both gut and urinary tract microbiota. Our hope is that future investigators will consider these compounds as possible significant contributors to the observed biological effects of cranberry.

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“…The procedure yielded 99 papers124–222 in which a classical FF, which was not necessarily a CarbFF, was applied to a carbohydrate. Studies that considered only DNA or RNA were excluded.…”

Section: A Survey Of Recent Applicationsmentioning

confidence: 99%

“…These substance‐directed applications varied more than the biologically relevant ones. Among others, there are studies targeting phase transitions,140,141 Raman and IR activity,214,221 gel formation,175 spontaneous organizations,222 and behaviors of cellulose polymers when pulled upon by the probe tip in an atomic force microscope 181…”

Section: A Survey Of Recent Applicationsmentioning

confidence: 99%

Carbohydrate force fields

Foley

Tessier

Woods

2011

WIREs Comput Mol Sci

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Carbohydrates present a special set of challenges to the generation of force fields. First, the tertiary structures of monosaccharides are complex merely by virtue of their exceptionally high number of chiral centers. In addition, their electronic characteristics lead to molecular geometries and electrostatic landscapes that can be challenging to predict and model. The monosaccharide units can also interconnect in many ways, resulting in a large number of possible oligosaccharides and polysaccharides, both linear and branched. These larger structures contain a number of rotatable bonds, meaning they potentially sample an enormous conformational space. This article briefly reviews the history of carbohydrate force fields, examining and comparing their challenges, forms, philosophies, and development strategies. Then it presents a survey of recent uses of these force fields, noting trends, strengths, deficiencies, and possible directions for future expansion.

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Solvation of xyloglucan in water/alcohol systems by molecular dynamics simulation

Cited by 17 publications

References 30 publications

Lignocellulosic Biomass Mild Alkaline Fractionation and Resulting Extract Purification Processes: Conditions, Yields, and Purities

Lignocellulosic Biomass Mild Alkaline Fractionation and Resulting Extract Purification Processes: Conditions, Yields, and Purities

Oligosaccharides and Complex Carbohydrates: A New Paradigm for Cranberry Bioactivity

Carbohydrate force fields

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