A molecular mechanics force field for lignin

Petridis, Loukas; Smith, Jeremy C

doi:10.1002/jcc.21075

Title: A molecular mechanics force field for lignin

Journal Article · Sun Feb 01 00:00:00 EST 2009 · Journal of Computational Chemistry

DOI:https://doi.org/10.1002/jcc.21075· OSTI ID:950824

Petridis, Loukas ^[1]; Smith, Jeremy C ^[1]

ORNL

A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded parameters are obtained by optimizing vibrational frequencies and normal modes. Finally, the force field is validated by performing a molecular dynamics simulation of a crystal of a lignin fragment molecule and comparing simulation-derived structural features with experimental results. Together with the existing force field for polysaccharides, this lignin force field will enable full simulations of lignocellulose.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program

DOE Contract Number:: DE-AC05-00OR22725

OSTI ID:: 950824

Journal Information:: Journal of Computational Chemistry, Vol. 30, Issue 3

Country of Publication:: United States

Language:: English

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Title: A molecular mechanics force field for lignin

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