Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study

Loerbroks, Claudia; Heimermann, Andreas; Thiel, Walter

doi:10.1002/jcc.23898

Cited by 12 publications

(8 citation statements)

References 94 publications

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“…Hydrolysis of hemicelluloses, a crucial aspect of HTP, follows the classical mechanism of acid hydrolysis of polysaccharides, i.e., splitting of glycosidic linkages is catalyzed by a proton transferred from an acid catalyst to the glycosidic oxygen atom, followed by water addition to the anomeric carbon ( Loerbroks et al, 2015 ). The simplest catalysis approach in HTP is auto-catalysis, typical for A-HTP, which is also known as auto-hydrolysis.…”

Section: Hydrothermal Pretreatment For Biochemical Conversionmentioning

confidence: 99%

Hydrothermal Pretreatment of Lignocellulosic Feedstocks to Facilitate Biochemical Conversion

Martı́n

Dixit

Momayez

et al. 2022

Front. Bioeng. Biotechnol.

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Biochemical conversion of lignocellulosic feedstocks to advanced biofuels and other bio-based commodities typically includes physical diminution, hydrothermal pretreatment, enzymatic saccharification, and valorization of sugars and hydrolysis lignin. This approach is also known as a sugar-platform process. The goal of the pretreatment is to facilitate the ensuing enzymatic saccharification of cellulose, which is otherwise impractical due to the recalcitrance of lignocellulosic feedstocks. This review focuses on hydrothermal pretreatment in comparison to alternative pretreatment methods, biomass properties and recalcitrance, reaction conditions and chemistry of hydrothermal pretreatment, methodology for characterization of pretreatment processes and pretreated materials, and how pretreatment affects subsequent process steps, such as enzymatic saccharification and microbial fermentation. Biochemical conversion based on hydrothermal pretreatment of lignocellulosic feedstocks has emerged as a technology of high industrial relevance and as an area where advances in modern industrial biotechnology become useful for reducing environmental problems and the dependence on fossil resources.

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Section: Hydrothermal Pretreatment For Biochemical Conversionmentioning

confidence: 99%

Hydrothermal Pretreatment of Lignocellulosic Feedstocks to Facilitate Biochemical Conversion

Martı́n

Dixit

Momayez

et al. 2022

Front. Bioeng. Biotechnol.

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“…In fact, the accurate description of the electronic structure of halogen bonds is highly necessary. − However, it should be kept in mind that large systems are still a great challenge to electronic structure methods, leading us to use simpler techniques such as molecular mechanics force fields. − …”

Section: Introductionmentioning

confidence: 99%

Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine

2017

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The electronic effects in supramolecular systems are a great challenge for computational chemistry, and the understanding of ligand-protein interactions driven by halogen bonds can be limited by molecular mechanics point of view. In fact, the variations of the halogen bond acceptors, such as an aromatic ring and electrons lone pairs, restrict the classical approximations even more. Our work enhances the statement that halogen bonds are led mainly by orbital interactions via σ*. Nonetheless, we have pointed a straight relationship between the maximum ESP value on the σ-hole and the LUMO energy levels of the halogen bond donor. In line with this scenario, the current work introduces a new promising empirical potential based on quantum parametrizations able to describe general halogen bonded systems. The new parameters allow force fields to detect variations on the molecular electronic structure of halogenated organic compounds to improve the description of fluorine, chlorine, and bromine in halogen bonds.

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“…As shown in Fig. 5, the electron around the reaction site is lost before the breakage, similar to the hydrolysis in the strong acid [9]. 132-4…”

Section: Hydrolysis Of Cellobiosementioning

confidence: 68%

Hydrolysis of Cellulose in Supercritical Water: Quantum Simulation

Oku¹,

Matsumoto²

2020

Proceedings of the 4th International Conference on Theoretical and Applied Nanoscience and Nanotechnology (TANN'20)

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Among several fabrication processes of cellulose nanofibers (CNF), we focus on the hydrolysis of cellulose in supercritical water. In order to analyse the detailed chemical reaction, a series of quantum molecular dynamics simulation were performed based on the density functional theory coupled with the tight binding model (DFTB). After locating the vapor-liquid critical point of the DFTB water system, we explored the hydrolysis reaction of cellulose using a simplified system consisting of a cellobiose and 100 water molecules. We observed cleavage of a-glycosidic bond at a high temperature (1000 K). The charge analysis suggests that the oxygen atom at the cleavage site gives an electron to a water molecule approaching with sufficiently large velocity.

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Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study

Cited by 12 publications

References 94 publications

Hydrothermal Pretreatment of Lignocellulosic Feedstocks to Facilitate Biochemical Conversion

Hydrothermal Pretreatment of Lignocellulosic Feedstocks to Facilitate Biochemical Conversion

Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine

Hydrolysis of Cellulose in Supercritical Water: Quantum Simulation

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