Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Simulations of Cellulose Synthesis Initiation and Termination in Bacteria

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
 [1];  [2];  [3];  [4];  [4];  [2];  [3]
  1. Pennsylvania State Univ., University Park, PA (United States). Dept. of Biology
  2. Pennsylvania State Univ., University Park, PA (United States). Dept. of Biochemistry and Molecular Biology
  3. Univ. of Texas at El Paso, TX (United States). Dept. of Geological Sciences
  4. North Carolina State Univ., Raleigh, NC (United States). Dept. of Materials Science and Engineering
+ Show Author Affiliations
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.
Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Texas at El Paso, TX (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231; SC0001090
OSTI ID:
1527355
Alternate ID(s):
OSTI ID: 1631152
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 17 Vol. 123; ISSN 1520-6106
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (36)

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method journal January 2000
Cellulose molecular weights determined by viscometry journal April 1989
Analyzing cellulose degree of polymerization and its relevancy to cellulosic ethanol journal January 2011
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation journal October 2002
Development and testing of a general amber force field journal January 2004
GLYCAM06: A generalizable biomolecular force field. Carbohydrates: GLYCAM06 journal September 2007
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method journal October 1992
Accumulation of a Novel Glycolipid and a Betaine Lipid in Cells of Rhodobacter sphaeroides Grown under Phosphate Limitation journal February 1995
Biological coordination chemistry of magnesium, sodium, and potassium ions. Protein and nucleotide binding sites journal November 1994
VMD: Visual molecular dynamics journal February 1996
Identification of the uridine 5'-diphosphoglucose (UDP-Glc) binding subunit of cellulose synthase in Acetobacter xylinum using the photoaffinity probe 5-azido-UDP-Glc. journal March 1990
A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives journal April 1999
Molecular biology of cellulose production in bacteria journal May 2002
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB journal July 2015
How Cellulose Elongates—A QM/MM Study of the Molecular Mechanism of Cellulose Polymerization in Bacterial CESA journal April 2015
Initiation, Elongation, and Termination of Bacterial Cellulose Synthesis journal March 2018
Carbohydrate–Aromatic Interactions journal June 2012
Determination of the Number-Average Degree of Polymerization of Cellodextrins and Cellulose with Application to Enzymatic Hydrolysis journal May 2005
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions journal January 2006
Lipid14: The Amber Lipid Force Field journal January 2014
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules journal May 1995
The Mechanism of Cellulose Hydrolysis by a Two-Step, Retaining Cellobiohydrolase Elucidated by Structural and Transition Path Sampling Studies journal December 2013
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal July 2008
Crystallographic snapshot of cellulose synthesis and membrane translocation journal December 2012
Observing cellulose biosynthesis and membrane translocation in crystallo journal March 2016
Mechanism of activation of bacterial cellulose synthase by cyclic di-GMP journal April 2014
Simulations of cellulose translocation in the bacterial cellulose synthase suggest a regulatory mechanism for the dimeric structure of cellulose journal January 2016
Comparison of simple potential functions for simulating liquid water journal July 1983
A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements journal August 1988
A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms journal May 1991
BcsA and BcsB form the catalytically active core of bacterial cellulose synthase sufficient for in vitro cellulose synthesis journal October 2013
On the electronic nature of low-barrier hydrogen bonds in enzymatic reactions journal October 1998
Best practices for biofuels journal June 2014
CELLULOSE BIOSYNTHESIS: Exciting Times for A Difficult Field of Study journal June 1999
Cellulose Synthesis in Higher Plants journal November 2006
Development of feedstocks for cellulosic biofuels journal May 2012

Cited By (1)

A density functional theory study on the shape of the primary cellulose microfibril in plants: effects of C6 exocyclic group conformation and H-bonding journal January 2020

Similar Records

Related Subjects

59 BASIC BIOLOGICAL SCIENCES