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Title: Quantum Calculations on Plant Cell Wall Component Interactions

In this paper, density functional theory calculations were performed to assess the relative interaction energies of plant cell wall components: cellulose, xylan, lignin and pectin. Monomeric and tetramer linear molecules were allowed to interact in four different configurations for each pair of compounds. The M05-2X exchange-correlation functional which implicitly accounts for short- and mid-range dispersion was compared against MP2 and RI-MP2 to assess the reliability of the former for modeling van der Waals forces between these PCW components. Solvation effects were examined by modeling the interactions in the gas phase, in explicit H 2O, and in polarized continuum models (PCM) of solvation. PCMs were used to represent water, methanol, and chloroform. The results predict the relative ranges of each type of interaction and when specific configurations will be strongly preferred. Finally, structures and energies are useful as a basis for testing classical force fields and as guidance for coarse-grained models of PCWs.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [1] ;  [2]
  1. Pennsylvania State Univ., University Park, PA (United States). Dept. of Biology
  2. Univ. of Texas, El Paso, TX (United States). Dept. of Geological Sciences
  3. Pennsylvania State Univ., University Park, PA (United States). Dept. of Geological Sciences
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Molecular Biophysics
Publication Date:
Grant/Contract Number:
AC05-00OR22725; SC0001090
Type:
Accepted Manuscript
Journal Name:
Interdisciplinary Sciences: Computational Life Sciences
Additional Journal Information:
Journal Name: Interdisciplinary Sciences: Computational Life Sciences; Journal ID: ISSN 1913-2751
Publisher:
Springer
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; 59 BASIC BIOLOGICAL SCIENCES; interaction energies; quantum chemistry; cellulose; xylan; lignin; pectin
OSTI Identifier:
1474698

Yang, Hui, Watts, Heath D., Gibilterra, Virgil, Weiss, T. Blake, Petridis, Loukas, Cosgrove, Daniel J., and Kubicki, James D.. Quantum Calculations on Plant Cell Wall Component Interactions. United States: N. p., Web. doi:10.1007/s12539-018-0293-4.
Yang, Hui, Watts, Heath D., Gibilterra, Virgil, Weiss, T. Blake, Petridis, Loukas, Cosgrove, Daniel J., & Kubicki, James D.. Quantum Calculations on Plant Cell Wall Component Interactions. United States. doi:10.1007/s12539-018-0293-4.
Yang, Hui, Watts, Heath D., Gibilterra, Virgil, Weiss, T. Blake, Petridis, Loukas, Cosgrove, Daniel J., and Kubicki, James D.. 2018. "Quantum Calculations on Plant Cell Wall Component Interactions". United States. doi:10.1007/s12539-018-0293-4.
@article{osti_1474698,
title = {Quantum Calculations on Plant Cell Wall Component Interactions},
author = {Yang, Hui and Watts, Heath D. and Gibilterra, Virgil and Weiss, T. Blake and Petridis, Loukas and Cosgrove, Daniel J. and Kubicki, James D.},
abstractNote = {In this paper, density functional theory calculations were performed to assess the relative interaction energies of plant cell wall components: cellulose, xylan, lignin and pectin. Monomeric and tetramer linear molecules were allowed to interact in four different configurations for each pair of compounds. The M05-2X exchange-correlation functional which implicitly accounts for short- and mid-range dispersion was compared against MP2 and RI-MP2 to assess the reliability of the former for modeling van der Waals forces between these PCW components. Solvation effects were examined by modeling the interactions in the gas phase, in explicit H2O, and in polarized continuum models (PCM) of solvation. PCMs were used to represent water, methanol, and chloroform. The results predict the relative ranges of each type of interaction and when specific configurations will be strongly preferred. Finally, structures and energies are useful as a basis for testing classical force fields and as guidance for coarse-grained models of PCWs.},
doi = {10.1007/s12539-018-0293-4},
journal = {Interdisciplinary Sciences: Computational Life Sciences},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {3}
}

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