Simulations of Cellulose Synthesis Initiation and Termination in Bacteria

Hui Yang, John McManus, Daniel Oehme, Abhishek Singh, Yaroslava G. Yingling, Ming Tien, James D. Kubicki

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Abstract

The processivity of cellulose synthesis in bacterial cellulose synthase (CESA) was investigated using molecular dynamics simulations and the hybrid quantum mechanics and molecular mechanics approach. Our results suggested that cellulose synthesis in bacterial CESA can be initiated with H 2 O molecules. The chain length or degree of polymerization (DOP) of the product cellulose is related to the affinity of the cellulose chain to the transmembrane tunnel of the enzyme. This opens up the possibility of generating mutants that would produce cellulose chains with desired chain lengths that could have applications in the biofuel and textile fields that depend on the DOP of cellulose chains.

Original languageEnglish (US)
Pages (from-to)3699-3705
Number of pages7
JournalJournal of Physical Chemistry B
Volume123
Issue number17
DOIs
StatePublished - May 2 2019

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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    Yang, H., McManus, J., Oehme, D., Singh, A., Yingling, Y. G., Tien, M., & Kubicki, J. D. (2019). Simulations of Cellulose Synthesis Initiation and Termination in Bacteria. Journal of Physical Chemistry B, 123(17), 3699-3705. https://doi.org/10.1021/acs.jpcb.9b02433