Simulations of Cellulose Synthesis Initiation and Termination in Bacteria
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 H2O 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.
- Authors:
-
[1];
[4];
[2];
[3]
- Pennsylvania State Univ., University Park, PA (United States). Dept. of Biology
- Pennsylvania State Univ., University Park, PA (United States). Dept. of Biochemistry and Molecular Biology
- Univ. of Texas at El Paso, TX (United States). Dept. of Geological Sciences
- North Carolina State Univ., Raleigh, NC (United States). Dept. of Materials Science and Engineering
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF); Univ. of Texas at El Paso, TX (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1631152
- Alternate Identifier(s):
- OSTI ID: 1527355
- Grant/Contract Number:
- SC0001090; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
- Additional Journal Information:
- Journal Volume: 123; Journal Issue: 17; Journal ID: ISSN 1520-6106
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES
Citation Formats
Yang, Hui, McManus, John, Oehme, Daniel, Singh, Abhishek, Yingling, Yaroslava G., Tien, Ming, and Kubicki, James D. Simulations of Cellulose Synthesis Initiation and Termination in Bacteria. United States: N. p., 2019.
Web. doi:10.1021/acs.jpcb.9b02433.
Yang, Hui, McManus, John, Oehme, Daniel, Singh, Abhishek, Yingling, Yaroslava G., Tien, Ming, & Kubicki, James D. Simulations of Cellulose Synthesis Initiation and Termination in Bacteria. United States. https://doi.org/10.1021/acs.jpcb.9b02433
Yang, Hui, McManus, John, Oehme, Daniel, Singh, Abhishek, Yingling, Yaroslava G., Tien, Ming, and Kubicki, James D. Mon .
"Simulations of Cellulose Synthesis Initiation and Termination in Bacteria". United States. https://doi.org/10.1021/acs.jpcb.9b02433. https://www.osti.gov/servlets/purl/1631152.
@article{osti_1631152,
title = {Simulations of Cellulose Synthesis Initiation and Termination in Bacteria},
author = {Yang, Hui and McManus, John and Oehme, Daniel and Singh, Abhishek and Yingling, Yaroslava G. and Tien, Ming and Kubicki, James D.},
abstractNote = {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 H2O 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.},
doi = {10.1021/acs.jpcb.9b02433},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 17,
volume = 123,
place = {United States},
year = {Mon Apr 15 00:00:00 EDT 2019},
month = {Mon Apr 15 00:00:00 EDT 2019}
}
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Works referencing / citing this record:
A density functional theory study on the shape of the primary cellulose microfibril in plants: effects of C6 exocyclic group conformation and H-bonding
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