Computational Modeling in Lignocellulosic Biofuel Production

Edited by Mark Nimlos and Michael Crowley

ACS Symposium Series

Chapters by leading scholars present original, cutting edge research

Computational Modeling in Lignocellulosic Biofuel Production

Edited by Mark Nimlos and Michael Crowley

Description

This ACS Sympposium Series title presents recent advancements in the field. Chapters present original research on ab initio molecular dynamics investigation of xylan hydrolysis; simulations of the structure of cellulose; atomistic simulation of lignocellulosic biomass and associated cellulosomal protein complexes; modeling the cellulosome using multiscale methods; meso-scale modeling of polysaccharides in plant cell walls; energy storage in cellulase linker peptides; QM/MM analysis of cellulase active sites and actions of the enzymes on substrates; molecular simulation methods; and quantum mechanical modeling of sugar thermochemistry.

Computational Modeling in Lignocellulosic Biofuel Production

Edited by Mark Nimlos and Michael Crowley

ACS Symposium Series

Contents
1. Ab Initio Molecular Dynamics Investigation of Xylan Hydrolysis
Haitao Dong and Xianghong Qian
2. Simulations of the Structure of Cellulose
James F. Matthews, Michael E. Himmel, and John W. Brady
3. Atomistic Simulation of Lignocellulosic Biomass and Associated Cellulosomal Protein Complexes
Loukas Petridis, Jiancong Xu, Michael F. Crowley, Jeremy C. Smith, and Xiaolin Cheng
4. Modeling the Cellulosome Using Multiscale Methods
Yannick J. Bomble, Michael F. Crowley, Qi Xu, and Michael E. Himmel
5. Meso-Scale Modeling of Polysaccharides in Plant Cell Walls: An Application to Translation of CBMs on the Cellulose Surface
Lintao Bu, Michael E. Himmel, and Mark R. Nimlos
6. Energy Storage in Cellulase Linker Peptides?
Clare McCabe, Xiongce Zhao, William S. Adney, and Michael E. Himmel
7. QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates
Moumita Saharay, Hao-Bo Guo, Jeremy C. Smith, and Hong Guo
8. Molecular Simulation Methods
Michael Feig
9. Quantum Mechanical Modeling of Sugar Thermochemistry
Joshua Engelkemier and Theresa L. Windus
10. Development of Detailed Kinetic Models for the Thermal Conversion of Biomass via First Principle Methods and Rate Estimation Rules
Hans-Heinrich Carstensen and Anthony M. Dean
11. Multiscale/Multiphysics Modeling of Biomass Thermochemical Processes
Sreekanth Pannala, Srdjan Simunovic, and George Frantziskonis
12. Computational Fluid Dynamics Modeling of Biomass Gasification and Pyrolysis
P. Pepiot, C. J. Dibble, and T. D. Foust
13. New Methods To Find Accurate Reaction Coordinates by Path Sampling
Gregg T. Beckham and Baron Peters
Author Index
Subject Index

Computational Modeling in Lignocellulosic Biofuel Production

Edited by Mark Nimlos and Michael Crowley

ACS Symposium Series

Author Information

Edited by Mark Nimlos, Principal Scientist, National Renewable Energy Laboratory, and Edited by Michael Crowley, Senior Scientist, National Renewable Energy Laboratory

Mark Nimlos is a Principal Scientist and Supervisor for the Biomass Molecular Sciences group in the National Bioenergy Center at the National Renewable Energy Laboratory. Michael Crowley is a Senior Scientist a the National Renewable Energy Laboratory. He supports the Chemical and Biosciences effort to understand and improve cellulases for biomass conversion to liquid fuels.