Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ

Linghao Zhong; James F. Matthews; Michael F. Crowley; Tauna Rignall; César Talón; Joseph M. Cleary; Ross C. Walker; Giridhar Chukkapalli; Clare McCabe; Mark R. Nimlos; Charles L. Brooks; Michael E. Himmel; John W. Brady

doi:10.1007/s10570-007-9186-0

Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ

Linghao Zhong, James F. Matthews, Michael F. Crowley, Tauna Rignall, César Talón, Joseph M. Cleary, Ross C. Walker, Giridhar Chukkapalli, Clare McCabe, Mark R. Nimlos, Charles L. Brooks, Michael E. Himmel, John W. Brady

Renewable Resources and Enabling Sciences Center

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Abstract

We describe the construction of a model complex of the cellobiohydrolase I (CBH I) cellulase from Trichoderma reesei bound to a cellulose microfibril in an aqueous environment for use in molecular dynamics (MD) simulations. Preliminary characterization from the initial phases of an MD simulation of this complex is also described. The linker sequence between the two globular domains was found to be quite flexible, and the oligosaccharides bound to this linker were found to prefer to be splayed like the spokes in a wheel due to their hydration requirements. The overall conformations of the two globular domains remained stable in the simulations, although both underwent changes in their orientations.

Original language	American English
Pages (from-to)	261-273
Number of pages	13
Journal	Cellulose
Volume	15
Issue number	2
DOIs	https://doi.org/10.1007/s10570-007-9186-0 https://doi.org/10.1007/s10570-007-9186-0
State	Published - 2008

NREL Publication Number

NREL/JA-510-43129

Keywords

Cellobiohydrolase I
Cellulase
Cellulose
Computer modeling
Molecular dynamics

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Zhong, L., Matthews, J. F., Crowley, M. F., Rignall, T., Talón, C., Cleary, J. M., Walker, R. C., Chukkapalli, G., McCabe, C., Nimlos, M. R., Brooks, C. L., Himmel, M. E., & Brady, J. W. (2008). Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ. Cellulose, 15(2), 261-273. https://doi.org/10.1007/s10570-007-9186-0, https://doi.org/10.1007/s10570-007-9186-0

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title = "Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ",

abstract = "We describe the construction of a model complex of the cellobiohydrolase I (CBH I) cellulase from Trichoderma reesei bound to a cellulose microfibril in an aqueous environment for use in molecular dynamics (MD) simulations. Preliminary characterization from the initial phases of an MD simulation of this complex is also described. The linker sequence between the two globular domains was found to be quite flexible, and the oligosaccharides bound to this linker were found to prefer to be splayed like the spokes in a wheel due to their hydration requirements. The overall conformations of the two globular domains remained stable in the simulations, although both underwent changes in their orientations.",

keywords = "Cellobiohydrolase I, Cellulase, Cellulose, Computer modeling, Molecular dynamics",

author = "Linghao Zhong and Matthews, {James F.} and Crowley, {Michael F.} and Tauna Rignall and C{\'e}sar Tal{\'o}n and Cleary, {Joseph M.} and Walker, {Ross C.} and Giridhar Chukkapalli and Clare McCabe and Nimlos, {Mark R.} and Brooks, {Charles L.} and Himmel, {Michael E.} and Brady, {John W.}",

year = "2008",

doi = "10.1007/s10570-007-9186-0",

language = "American English",

volume = "15",

pages = "261--273",

journal = "Cellulose",

issn = "0969-0239",

publisher = "Springer Netherlands",

number = "2",

}

Zhong, L, Matthews, JF, Crowley, MF, Rignall, T, Talón, C, Cleary, JM, Walker, RC, Chukkapalli, G, McCabe, C, Nimlos, MR, Brooks, CL, Himmel, ME & Brady, JW 2008, 'Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ', Cellulose, vol. 15, no. 2, pp. 261-273. https://doi.org/10.1007/s10570-007-9186-0, https://doi.org/10.1007/s10570-007-9186-0

TY - JOUR

T1 - Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ

AU - Zhong, Linghao

AU - Matthews, James F.

AU - Crowley, Michael F.

AU - Rignall, Tauna

AU - Talón, César

AU - Cleary, Joseph M.

AU - Walker, Ross C.

AU - Chukkapalli, Giridhar

AU - McCabe, Clare

AU - Nimlos, Mark R.

AU - Brooks, Charles L.

AU - Himmel, Michael E.

AU - Brady, John W.

PY - 2008

Y1 - 2008

N2 - We describe the construction of a model complex of the cellobiohydrolase I (CBH I) cellulase from Trichoderma reesei bound to a cellulose microfibril in an aqueous environment for use in molecular dynamics (MD) simulations. Preliminary characterization from the initial phases of an MD simulation of this complex is also described. The linker sequence between the two globular domains was found to be quite flexible, and the oligosaccharides bound to this linker were found to prefer to be splayed like the spokes in a wheel due to their hydration requirements. The overall conformations of the two globular domains remained stable in the simulations, although both underwent changes in their orientations.

AB - We describe the construction of a model complex of the cellobiohydrolase I (CBH I) cellulase from Trichoderma reesei bound to a cellulose microfibril in an aqueous environment for use in molecular dynamics (MD) simulations. Preliminary characterization from the initial phases of an MD simulation of this complex is also described. The linker sequence between the two globular domains was found to be quite flexible, and the oligosaccharides bound to this linker were found to prefer to be splayed like the spokes in a wheel due to their hydration requirements. The overall conformations of the two globular domains remained stable in the simulations, although both underwent changes in their orientations.

KW - Cellobiohydrolase I

KW - Cellulase

KW - Cellulose

KW - Computer modeling

KW - Molecular dynamics

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DO - 10.1007/s10570-007-9186-0

M3 - Article

AN - SCOPUS:39849101648

SN - 0969-0239

VL - 15

SP - 261

EP - 273

JO - Cellulose

JF - Cellulose

IS - 2

ER -

Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ

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Keywords

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