Systematic Parameterization of Lignin for the CHARMM Force Field [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 630.6 Agriculture and related technologies
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2018
• Mô tả vật lý: Size: p. 109-122 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 262883
• Chủ đề: 1. 09 biomass fuels; 2. 37 inorganic, organic, physical, and analytical chemistry; 3. Force field parameterization; 4. Lignin; 5. Molecular dynamics

Tóm tắt

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 We develop a comprehensive molecular mechanics force field for lignin and evaluate its performance in terms of thermodynamics and structure with respect to experimental observables. The developed force field can be used to model lignin polymers, including their covalent linkages to carbohydrates, and their interaction with other biomolecules.<
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