Simulations of Cellulose Synthesis Initiation and Termination in Bacteria

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...

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Published inThe journal of physical chemistry. B Vol. 123; no. 17; pp. 3699 - 3705
Main Authors Yang, Hui, McManus, John, Oehme, Daniel, Singh, Abhishek, Yingling, Yaroslava G, Tien, Ming, Kubicki, James D
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 02.05.2019
Subjects
bacteria
BASIC BIOLOGICAL SCIENCES
biofuels
cellulose
cellulose synthase
fabrics
molecular dynamics
mutants
polymerization
quantum mechanics
simulation models
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ISSN1520-6106
1520-5207
1520-5207
DOI10.1021/acs.jpcb.9b02433

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Summary: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.
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USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
SC0001090; AC02-05CH11231
ISSN:1520-6106
1520-5207
1520-5207
DOI:10.1021/acs.jpcb.9b02433