Systematic Parameterization of Lignin for the CHARMM Force Field [electronic resource].
- Washington, D.C. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy, 2017.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- 1.2 MB : digital, PDF file
- Additional Creators:
- National Renewable Energy Laboratory (U.S.), United States. Department of Energy. Office of Energy Efficiency and Renewable Energy, and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between disparate feedstocks, and guide further lignin engineering efforts.
- Report Numbers:
- E 1.99:nrel/po-2700-67929
- Other Subject(s):
- Published through SciTech Connect.
112 3 ISSN 0006-3495
Presented at the Biophysical Society 61st Annual Meeting, 11-15 February 2017, New Orleans, Louisiana.
Vermaas, Joshua; Petridis, Loukas; Beckham, Gregg; Crowley, Michael.
- Funding Information:
View MARC record | catkey: 23498556