Dissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations

Manna, Bharat; Ghosh, Amit

doi:10.1080/07391102.2018.1533496

Cited by 35 publications

(28 citation statements)

References 61 publications

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“…An IL cation having a heterocyclic structure with high polarity and alkyl chain increases the interactions between the anion and cellulose, and in addition, the electronwithdrawing groups in the alkyl chains of the cation increase the interactions between the cation and cellulose. All these factors lead to enhanced solubility of cellulose in the ILs (Zhao et al 2012;Li et al 2018;Manna and Ghosh 2019;Abushammala and Mao 2020).…”

Section: Pre-treatment Of Lignocellulosic Materialsmentioning

confidence: 99%

Activity and stability of hyperthermostable cellulases and xylanases in ionic liquids

Hebal

Boucherba

Bi̇nay

et al. 2021

Biocatalysis and Biotransformation

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The biochemical conversion route in the utilization of biomass has required intensive development of processing methods for reducing recalcitrance of cellulose to enzymatic hydrolysis. Since discovering hydrophilic ionic liquids (ILs) are efficient lignocellulose solvents, considerable efforts have been made to demonstrate their potential applications in cellulose hydrolysis. However, most of the commercial lignocellulose hydrolyzing enzymes are largely deactivated or inhibited in the presence of even low concentrations of ILs. The link found between enzyme thermostability and IL tolerance leads to the consideration that hyperthermostable enzymes are good candidates to be used together with ILs. Hyperthermostable cellulases and xylanases that are highly tolerant to aqueous solutions of ILs show resistance to competitive inhibition by IL cations and have lower amounts of structural motifs (loop and helix structures) that are prone to denaturation by IL anions. In addition, they have a net negative protein surface charge that contributes to repulsion of anions. This review provides recent developments in understanding the behaviour of hyperthermostable cellulases and xylanases in ILs by elucidating protein-IL interactions. It also outlines the current research demonstrating the potential of rational enzyme engineering to improve enzyme tolerance to ILs based on comprehension of IL-induced deactivation mechanisms.

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Section: Pre-treatment Of Lignocellulosic Materialsmentioning

confidence: 99%

Activity and stability of hyperthermostable cellulases and xylanases in ionic liquids

Hebal

Boucherba

Bi̇nay

et al. 2021

Biocatalysis and Biotransformation

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“…The force eld parameters for EmimAc were the same as that used in our previous study. 24 A total of three EmimAc/water mixed solvent systems were prepared: S1 (20% EmimAc and 80% water), S2 (40% EmimAc and 60% water), and S3 (60% EmimAc and 40% water), each containing the RmCel12A enzyme ( Table 1). The standard TIP3P 56 water model was used for the water molecules.…”

Section: Preparation Of Simulation Systemsmentioning

confidence: 99%

“…With the addition of water, the colloquial attraction between Emim and Ac anions is perturbed, as reported earlier. 24 In low EmimAc concentration, e.g., 20% EmimAc, acetate ions form small network clusters with the water molecules and subsequently, the Emim cations become comparatively free to interact with the enzyme, leading to higher RDF peaks. However, in high EmimAc concentration, e.g., 40% EmimAc and 60% EmimAc, as the attraction between Emim and Ac anions is retained, the distribution of Emim cations around the COM of RmCel12A is relatively less in these systems than that in the 20% EmimAc system.…”

Section: Interaction Of Rmcel12a With the Il/water Mixed Solvent Systemsmentioning

confidence: 99%

“…[17][18][19][20][21][22] Besides, IL/water mixed solvents have also been proposed to enhance the process efficiency and the cost-effectiveness, and provide an aqueous environment in the hydrolysis step. 23,24 In addition, simultaneous pretreatment and saccharication strategies have been attempted by combining IL pretreatment and IL tolerant cellulases. [25][26][27][28] This combined technology for the 'one-pot' process, if it becomes a reality in the near future, may drastically cut down the cost of the IL pretreatment technology.…”

Section: Introductionmentioning

confidence: 99%

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Structure and dynamics of ionic liquid tolerant hyperthermophilic endoglucanase Cel12A from Rhodothermus marinus

Manna

Ghosh

2020

RSC Adv.

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“…Monitoring the temperature effect, they observed a hysteresis behavior in both structure and dynamics of lignin. In addition, Manna and Ghosh [45] studied cellulose chain separation in ionic liquid and in water mixtures and the resultant hydrogen bonding evolution in the decrystallization process. All these studies showed the potential of molecular simulations to analyze particular problems at the atomistic scale, with specific engineering applications, although a consistent approach for wood and its components is still missing.…”

Section: Using Molecular Simulations For Modeling Of Molecular Level mentioning

confidence: 99%

Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

Chen

Zhang

Shomali

et al. 2019

Forests

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This paper aims at providing a methodological framework for investigating wood polymers using atomistic modeling, namely, molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations. Atomistic simulations are used to mimic water adsorption and desorption in amorphous polymers, make observations on swelling, mechanical softening, and on hysteresis. This hygromechanical behavior, as observed in particular from the breaking and reforming of hydrogen bonds, is related to the behavior of more complex polymeric composites. Wood is a hierarchical material, where the origin of wood-moisture relationships lies at the nanoporous material scale. As water molecules are adsorbed into the hydrophilic matrix in the cell walls, the induced fluid–solid interaction forces result in swelling of these cell walls. The interaction of the composite polymeric material, that is the layer S2 of the wood cell wall, with water is known to rearrange its internal material structure, which makes it moisture sensitive, influencing its physical properties. In-depth studies of the coupled effects of water sorption on hygric and mechanical properties of different polymeric components can be performed with atomistic modeling. The paper covers the main components of knowledge and good practice for such simulations.

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Dissolution of cellulose in ionic liquid and water mixtures as revealed by molecular dynamics simulations

Cited by 35 publications

References 61 publications

Activity and stability of hyperthermostable cellulases and xylanases in ionic liquids

Activity and stability of hyperthermostable cellulases and xylanases in ionic liquids

Structure and dynamics of ionic liquid tolerant hyperthermophilic endoglucanase Cel12A from Rhodothermus marinus

Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines

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