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Can I read A Molecular Mechanics Force Field for Lignin on EtoBox?
A Molecular Mechanics Force Field for Lignin by Loukas Petridis; Jeremy C. Smith is a Chemistry article available to read on EtoBox.
What is A Molecular Mechanics Force Field for Lignin about?
## Abstract 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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009
Who reads A Molecular Mechanics Force Field for Lignin?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Loukas Petridis; Jeremy C. Smith
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2008
- Language
- EN
- Field
- Chemistry (Physical Sciences)