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

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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.

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Acknowledgements

This work was supported by subcontract XCO-4-33099-01 from the National Renewable Energy Laboratory funded by the U.S. DOE Office of the Biomass Program. The authors would like to thank the San Diego Supercomputer Center for providing the necessary computational resources and for their continued support of this project through their Strategic Applications Collaboration program. The authors also thank R.H. Atalla, J. Sugiyama WS, Adney, and D.B. Wilson, for helpful discussions.

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Authors and Affiliations

  1. Department of Food Science, Cornell University, Ithaca, NY, 14853, USA

    Linghao Zhong, James F. Matthews, César Talón & John W. Brady

  2. Pennsylvania State University, Mont Alto, PA, 17237, USA

    Linghao Zhong

  3. The Scripps Research Institute, La Jolla, CA, 92037, USA

    Michael F. Crowley & Charles L. Brooks III

  4. Department of Chemical Engineering, Vanderbilt University, Nashville, TN, 37235-1604, USA

    Tauna Rignall & Clare McCabe

  5. San Diego Supercomputer Center, La Jolla, CA, 92093-0505, USA

    Joseph M. Cleary, Ross C. Walker & Giridhar Chukkapalli

  6. National Renewable Energy Laboratory, 1617 Cole Boulevard, Golden, CO, 80401-3393, USA

    Mark R. Nimlos & Michael E. Himmel

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  1. Linghao Zhong
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  2. James F. Matthews
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  9. Clare McCabe
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Correspondence to John W. Brady.

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Zhong, L., Matthews, J.F., Crowley, M.F. et al. Interactions of the complete cellobiohydrolase I from Trichodera reesei with microcrystalline cellulose Iβ. Cellulose 15, 261–273 (2008). https://doi.org/10.1007/s10570-007-9186-0

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