A molecular mechanics force field for lignin

Journal of Computational Chemistry

Volumn 30, Issue 3, 2009, Pages 457-467

  Petridis, Loukas ^a   Smith, Jeremy C ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Biofuels; CHARMM; Force field parameterization; Lignin; Plant cell wall

Indexed keywords

ATOMIC CHARGES; CHARMM; ELECTROSTATIC POTENTIALS; FITTING METHODS; FORCE FIELD PARAMETERIZATION; LIGNIN FRAGMENTS; METHOXY BENZENES; MODEL COMPOUNDS; MOLECULAR DYNAMICS SIMULATIONS; NORMAL MODES; PLANT CELL WALL; QUANTUM MECHANICALS; ROTATIONAL POTENTIALS; STRUCTURAL FEATURES; VIBRATIONAL FREQUENCIES; WATER INTERACTIONS;

BIOFUELS; BIOPOLYMERS; DYNAMICS; MECHANICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PARAMETERIZATION; PLANT CELL CULTURE; POLYSACCHARIDES; WALLS (STRUCTURAL PARTITIONS);

LIGNIN;

LIGNIN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; ROTATION; VIBRATION;

COMPUTER SIMULATION; LIGNIN; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; ROTATION; VIBRATION;

ANISOLE; BIOMASS; CELL WALLS; FUELS; LIGNINS; LIGNOCELLULOSE; MECHANICS; PLANTS; POLYSACCHARIDES; SIMULATION;

EID: 59949096688     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21075     Document Type: Article

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