Computational simulations of the Trichoderma reesei cellobiohydrolase I acting on microcrystalline cellulose Iβ: the enzyme–substrate complex

Zhong, Linghao; Matthews, James F.; Pb, Hansen; Crowley, Michael F.; Cleary, Joseph M.; Walker, Ross C.; Nimlos, Mark R.; Brooks, Charles L.; Adney, William S.; Himmel, Michael E.; Brady, John W.

doi:10.1016/j.carres.2009.07.005

Cited by 49 publications

(42 citation statements)

References 29 publications

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“…The latest mechanistic studies suggest an erosive action of the cellulases during which exoglucanases such as Cel7A processively hydrolyze cellulose chains from the reducing end by removing successive cellobiose units, whereas endoglucanases Cel6A interacts with the surface of the microfibril with an allosteric coupling effect [26]. Wang et al [27] have visualized by AFM the topographic changes caused by Cel6A, including the swelling of the crystalline microfibrils and its capacity to expose single microfibrils.…”

Section: Introductionmentioning

confidence: 99%

Evolution and impact of cellulose architecture during enzymatic hydrolysis by fungal cellulases

Chauve¹,

Barré²,

Tapin-Lingua³

et al. 2013

ABB

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The enzymatic hydrolysis of cellulose is still considered as a main limiting step of the biological production of biofuels from ligno-cellulosic biomass. Glycoside hydrolases from Trichoderma reesei are currently used to produce fermentable glucose units from degradation of cellulose packed in a complex assembly of cellulose microfibrils. The present work describes the structural evolution of two prototypical samples of cellulose (a micro-crystalline cellulose and a bleached sulfite pulp) over 5 length scale orders of magnitude. The results were obtained through wide angle, small angle and ultra-small angles synchrotron X-ray scattering, completed by Small Angle Neutron Scattering and particle size analyzers. These structural evolutions were followed as a function of enzymatic conversion. The results show that whereas there is no change at the nanometer scale, drastic changes occur at micron. The observed decrease of the size of the cellulose particles is accompanied by a smoothing of the crystalline surfaces that can be explained by a two-step mechanism of the enzymatic hydrolysis.

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Section: Introductionmentioning

confidence: 99%

Evolution and impact of cellulose architecture during enzymatic hydrolysis by fungal cellulases

Chauve¹,

Barré²,

Tapin-Lingua³

et al. 2013

ABB

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“…Earlier simulations necessarily were con fi ned to relatively small model crystals, for short times, and employing severe approximations that signi fi cantly limited any changes that might have taken place ( 19,20,52,53 ) . Simulations have also begun to be applied to the problem of cellulose interacting with cellulase enzymes (54)(55)(56) . An overview of the in silico modeling of cellulose during the last decade is found within a recent review of the subject ( 57 ) .…”

Section: Molecular Simulations Of Cellulosementioning

confidence: 99%

Overview of Computer Modeling of Cellulose

Bergenstråhle-Wohlert¹,

Brady²

2012

Methods in Molecular Biology

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Although it has a deceptively simple primary structure, the collective organization of bulk cellulose, particularly as it exists in cellulose fibers in the cell walls of living plants and other organisms, is quite diverse and complex. While some experimental techniques, such as vibrational spectroscopy and diffraction from partially crystalline samples, are able to provide insights into the organization of bulk cellulose, its intrinsic complexity has left many questions still unanswered. For this reason, additional probes of cellulose structure would be highly desirable. With the continuing advances in computer power through massive parallelization, and the steady progress in computer codes and force fields for modeling carbohydrate systems, molecular mechanics simulations have become an attractive means of studying cellulosic systems at the atomic and molecular level. The coming decade will almost certainly see remarkable advances in the understanding of cellulose using such simulations.

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“…All three enzymes utilize acidic residues to catalyze the addition of water across the glycosidic bond. The CBM1 domains bind to cellulose and extract a single chain from the fibril, feeding it into the active sites and causing motion of the enzymes along the cellulose chain [50]. Homologues of this set of enzymes can be found in a number of fungi, including many Trichoderma and Aspergillus species.…”

Section: Bioinformatic Approaches To Cellulase Discoverymentioning

confidence: 99%

Bacterial genomes: what they teach us about cellulose degradation

Brumm

2013

Biofuels

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Computational simulations of the Trichoderma reesei cellobiohydrolase I acting on microcrystalline cellulose Iβ: the enzyme–substrate complex

Cited by 49 publications

References 29 publications

Evolution and impact of cellulose architecture during enzymatic hydrolysis by fungal cellulases

Evolution and impact of cellulose architecture during enzymatic hydrolysis by fungal cellulases

Overview of Computer Modeling of Cellulose

Bacterial genomes: what they teach us about cellulose degradation

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