Computational Modeling in Lignocellulosic Biofuel Production

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.

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