Computational Modeling in Lignocellulosic Biofuel Production

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.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