Molecular simulation as a tool for studying lignin

A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils

(2011) Goundla Srinivas et al.   Journal of Chemical Theory and Computation

Direct Detection of Products from the Pyrolysis of 2-Phenethyl Phenyl Ether

(2011) Mark W. Jarvis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single-Conformation Ultraviolet and Infrared Spectra of Jet-Cooled Monolignols:p-Coumaryl Alcohol, Coniferyl Alcohol, and Sinapyl Alcohol

(2011) Chirantha P. Rodrigo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sequestration and Transport of Lignin Monomeric Precursors

(2011) Chang-Jun Liu et al.   MOLECULES

Selective lignin downregulation leads to constitutive defense response expression in alfalfa (Medicago sativa L.)

(2011) Lina Gallego-Giraldo et al.   NEW PHYTOLOGIST

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation

(2011) Loukas Petridis et al.   PHYSICAL REVIEW E

Genetic manipulation of lignin reduces recalcitrance and improves ethanol production from switchgrass

(2011) Chunxiang Fu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Genetics of Lignin Biosynthesis: Connecting Genotype to Phenotype

(2010) Nicholas D. Bonawitz et al.   Annual Review of Genetics

Substituent Effects on the Reaction Rates of Hydrogen Abstraction in the Pyrolysis of Phenethyl Phenyl Ethers

(2010) Ariana Beste et al.   ENERGY & FUELS

Macromolecular replication during lignin biosynthesis

(2010) Yi-ru Chen et al.   PHYTOCHEMISTRY

ATP-binding cassette-like transporters are involved in the transport of lignin precursors across plasma and vacuolar membranes

(2010) Y.-C. Miao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer

(2009) Roland Schulz et al.   Journal of Chemical Theory and Computation

Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers

(2009) Ariana Beste et al.   JOURNAL OF ORGANIC CHEMISTRY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Visualizing lignin coalescence and migration through maize cell walls following thermochemical pretreatment

(2008) Bryon S. Donohoe et al.   BIOTECHNOLOGY AND BIOENGINEERING

A molecular mechanics force field for lignin

(2008) Loukas Petridis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational Prediction of α/β Selectivities in the Pyrolysis of Oxygen-Substituted Phenethyl Phenyl Ethers

(2008) Ariana Beste et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS