Session 14
Enzyme Science and Technology II – Modeling and Structure/Function Relationship
Thursday, May 1, 2014: 8:00 AM-11:25 AM
Grand Ballroom F-G, lobby level (Hilton Clearwater Beach)
Conveners:
Chuanbin Liu - DuPont, n/a, and Michael Resch - National Renewable Energy Laboratory, Golden, CO
Advanced knowledge obtained by enzyme modeling of structure and function can guide metabolic engineering and site-directed plus evolved enzyme mutations. The development and verification of the models are crucial in these efforts. In this session we will present case studies and advances in molecular-level modeling and structural studies to increase understanding of enzyme functionality and catalytic mechanisms.

Theoretical study of the lytic polysaccharide monooxygenase catalytic mechanism
Seonah Kim1, Jerry Ståhlberg2, Mats Sandgren2, Robert S. Paton3 and Gregg T. Beckham1, (1)National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO, (2)Department of Chemistry and Biotechnology, Swedish University of Agricultural Sciences, Uppsala, Sweden, (3)Chemistry Research Laboratory, University of Oxford, Oxford, United Kingdom
Modeling adsorption and threading of cellobiohydrolase Cel7A
Peter Westh1, Nicolaj Bagger1, Nina Lei1, Francieli Colussi1, Trine H. Sorensen1, Johan P. Olsen1, Jeppe Kari1, Kadri Alasepp1, Michael S. Windahl1, Kim Borch2 and Vanessa de Oliveira Arnoldi Pellegrini3, (1)Nsm, Roskilde University, Roskilde, Denmark, (2)Novozymes, Bagsvaerd, Denmark, (3)Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, Brazil
Molecular mechanisms of cellulose processivity and hydrolysis via advanced molecular simulations
Brandon C. Knott1, Michael F. Crowley2 and Gregg T. Beckham1, (1)National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO, (2)Biosciences Center, National Renewable Energy Laboratory, Golden, CO
Biochemical characterization and crystal structure of a fungal glycoside hydrolase family 3 β-glucosidase, Cel3A from Hypocrea jecorina
Saeid Karkehabadi1, Kate E. Helmich2, Thijs Kaper3, Henrik Hansson1, NilsEgil Mikkelsen1, Mikael Gudmundsson1, Kathleen Piens1, Meredith Fujdala3, Colin Mitchinson3, Goutami Banerjee4, John S. Scott-Craig4, Jonathan D. Walton4, George Phillips Jr.5 and Mats Sandgren1, (1)Department of Chemistry and Biotechnology, Swedish University of Agricultural Sciences, Uppsala, Sweden, (2)Department of Biochemistry, University of Wisconsin, Madison, WI, (3)DuPont Industrial Biosciences, Palo Alto, CA, (4)Great Lakes Bioenergy Research Center, Michigan State University, East Lansing, MI, (5)Department of Biochemistry and Cell Biology, Rice University, Houston, TX
Carbohydrate recognition mechanisms of glycoside hydrolase modular domains
Christina M. Payne1, Gregg T. Beckham2, Vincent G. H. Eijsink3, Suvamay Jana1, Abhishek A. Kognole1 and Morten Sørlie3, (1)Chemical and Materials Engineering, University of Kentucky, Lexington, KY, (2)National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO, (3)Department of Chemistry, Biotechnology and Food Science, Norwegian University of Life Sciences, Aas, Norway
Synthetic Enzymes for Synthetic Biology
Kyle Medley1, Rudesh Toofanny2, Michal Galdzicki2, Yih-En A. Ban2, Herbert Sauro1 and Alexandre Zanghellini2, (1)Bioengineering, University of Washington, Seattle, WA, (2)Arzeda Corporation, Seattle, WA
Cellulases have low affinity but improved activity on unnatural cellulose allomorphs
Shishir Chundawat1, Leonardo Sousa2, Cesar Lopez Bautista3, Umesh Agarwal4, S. Gnanakaran3, Bruce Dale2 and Brian Fox1, (1)Department of Biochemistry, University of Wisconsin-Madison, DOE Great Lakes Bioenergy Research Center, Madison, WI, (2)Department of Chemical Engineering and Materials Science, Michigan State University, DOE Great Lakes Bioenergy Research Center, Lansing, MI, (3)Theoretical Biology and Biophysics Group (T6), Los Alamos National Laboratory, Los Alamos, NM, (4)USDA-Forest Products Laboratory, Madison, WI
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