Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ

Alekozai, Emal M.; GhattyVenkataKrishna, Pavan K.; Uberbacher, Edward C.; Crowley, Michael F.; Smith, Jeremy C.; Cheng, Xiaolin

doi:10.1007/s10570-013-0026-0

Cited by 19 publications

(18 citation statements)

References 95 publications

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“…The effect of experimental conditions, such as temperature, the nature of the coagulation medium and its polarity, was shown to alter the interaction between the polymer chains . This characteristic also raised many scientific questions regarding the interaction between the enzyme and the substrate, focusing on hydrophilic and hydrophobic planes of the cellulose crystal . A study on the effect of a surfactant (Tween®) on hydrolysis showed higher conversions in its presence, indicating a substrate effect.…”

Section: Introductionmentioning

confidence: 99%

Cellulose emulsions and their hydrolysis

Alfassi

Rein

Cohen

2018

J of Chemical Tech & Biotech

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BACKGROUND The abundance and bio‐renewability of cellulose renders it as a sustainable source for bio‐fuels, yet its potential is not fully exploited. There is current interest in combined enzymatic processes in emulsified systems. Previous work described the formation of a stable non‐crystalline cellulose coating on emulsified oil droplets. This raises significant questions regarding enzyme–substrate interactions in such systems. The aim of this work is to evaluate the ability of the enzyme to attack the cellulose shell on the surface of an oil droplet. This ability is foreseen to be relevant for advanced cellulose conversion processes, such as in the simultaneous extraction of reaction products and/or esterification. RESULTS Cellulose amphiphilicity was harnessed to fabricate oil‐in‐water emulsions using aqueous hydrogel dispersion fabricated from conventional alkaline solution. The cellulose shell on the surface of the oil droplets presents a huge non‐crystalline surface. Altering the cellulose/oil ratio effects the emulsion dimensions and the rate of enzymatic hydrolysis, where the conversion of emulsions having lower oil content proved similar to that of regenerated cellulose gels (81 and 77% hydrolyzed cellulose after 4 h, respectively). CONCLUSION Cellulose‐coated oil‐in‐water emulsion droplets are introduced as a novel substrate for cellulose hydrolysis for advanced conversion processes. © 2018 Society of Chemical Industry

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Section: Introductionmentioning

confidence: 99%

Cellulose emulsions and their hydrolysis

Alfassi

Rein

Cohen

2018

J of Chemical Tech & Biotech

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“…More recently, Mereghetti et al developed a variant of SDA (SDAMM) which allows the simulation of multiple macromolecules, to compute diffusional and associational properties, and investigate the effects of macromolecular crowding which occur at high macromolecular concentrations . Applications of SDA include studies of the effects of viral RNA binding on capsid protein association rates, the association of a soluble protein to a membrane bound protein, protein association to membrane phosphoinositide lipids, protein binding to cellulose fibres, and the characterisation of drug‐receptor encounter complexes . A BD method for simulating many solutes, based on SDA but developed independently, was also used to simulate a model of the bacterial cytoplasm …”

Section: Introductionmentioning

confidence: 99%

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

et al. 2015

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The simulation of diffusional association (SDA) Brownian dynamics software package has been widely used in the study of biomacromolecular association. Initially developed to calculate bimolecular protein–protein association rate constants, it has since been extended to study electron transfer rates, to predict the structures of biomacromolecular complexes, to investigate the adsorption of proteins to inorganic surfaces, and to simulate the dynamics of large systems containing many biomacromolecular solutes, allowing the study of concentration‐dependent effects. These extensions have led to a number of divergent versions of the software. In this article, we report the development of the latest version of the software (SDA 7). This release was developed to consolidate the existing codes into a single framework, while improving the parallelization of the code to better exploit modern multicore shared memory computer architectures. It is built using a modular object‐oriented programming scheme, to allow for easy maintenance and extension of the software, and includes new features, such as adding flexible solute representations. We discuss a number of application examples, which describe some of the methods available in the release, and provide benchmarking data to demonstrate the parallel performance. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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“…This phenomenon has shown to be mediated by the CBD (Alekozai et al 2013). CBD preferentially binds to the planar hydrophobic face (110) of the cellulose fibre and the binding has been contributed by both electrostatic and van der Waals interactions (Alekozai et al 2013;Tormo et al 1996). This first step of binding causes the recognition of the substrate end, elevation of the surface concentration of cellulase active sites and decrystallise the cellulose chain followed by interweaving of the cellulose chain through the enzyme catalytic tunnel, which results to release cellobiose in a processive manner (Barr et al 1996;Divne et al 1994bDivne et al , 1998Boraston et al 2004).…”

Section: Adsorptionmentioning

confidence: 98%

Section: Adsorptionmentioning

confidence: 99%

Cellulase biocatalysis: key influencing factors and mode of action

2015

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Commercial interests have been escalating worldwide on cellulase enzymes, since it has enormous potentiality to process most abundant and ecofriendly celluloses and convert them into the renewable and sustainable energy, chemicals, fuels and materials. However, overcoming the cellulose recalcitrance and understanding accurate cellulase catalytic activities have been remaining as major technological challenges. Here we reviewed cellulose hierarchy as a primary focus for cellulase actions and highlighted open questions related to endo-and exo-type cellulases. Special importance has been paid to critically evaluate research efforts on enzyme-substrate interactions, processivity, synergism and mechanistic paradigm for cellulose depolymerizations. These understandings pave the way for enzyme based cellulose bioprocessing and further gains of fundamental science and improved methods for cellulase engineering. We hope the article is potentially important for the biologists, polymer specialists, industrialists and most of the scientists active in cellulose science and technology.

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Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ

Cited by 19 publications

References 95 publications

Cellulose emulsions and their hydrolysis

Cellulose emulsions and their hydrolysis

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

Cellulase biocatalysis: key influencing factors and mode of action

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