Computational modeling in lignocellulosic biofuel production / [edited by] Mark R. Nimlos, Michael F. Crowley ; sponsored by the ACS Division of Cellulose and Renewable Material
1. Ab Initio Molecular Dynamics Investigation of Xylan Hydrolysis / Xianghong Qian -- 2. Simulations of the Structure of Cellulose / John W. Brady -- 3. Atomistic Simulation of Lignocellulosic Biomass and Associated Cellulosomal Protein Complexes / Xiaolin Cheng -- 4. Modeling the Cellulosome Using Multiscale Methods / Michael E. Himmel -- 5. Meso-Scale Modeling of Polysaccharides in Plant Cell Walls: An Application to Translation of CBMs on the Cellulose Surface / Mark R. Nimlos -- 6. Energy Storage in Cellulase Linker Peptides? / Michael E. Himmel -- 7. QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates / Hong Guo -- 8. Molecular Simulation Methods / Michael Feig -- 9. Quantum Mechanical Modeling of Sugar Thermochemistry / Theresa L. Windus -- 10. Development of Detailed Kinetic Models for the Thermal Conversion of Biomass via First Principle Methods and Rate Estimation Rules / Anthony M. Dean -- 11. Multiscale/Multiphysics Modeling of Biomass Thermochemical Processes / George Frantziskonis -- 12. Computational Fluid Dynamics Modeling of Biomass Gasification and Pyrolysis / T.D. Foust -- 13. New Methods To Find Accurate Reaction Coordinates by Path Sampling / Baron Peters
