Visualizing Structure and Dynamics of Disaccharide Simulations

Conference · Sun Jan 01 00:00:00 EST 2012

OSTI ID:1042511

Matthews, James F.; Beckham, Gregg T.; Himmel, Michael E.; Crowley, Michael F.

We examine the effect of several solvent models on the conformational properties and dynamics of disaccharides such as cellobiose and lactose. Significant variation in timescale for large scale conformational transformations are observed. Molecular dynamics simulation provides enough detail to enable insight through visualization of multidimensional data sets. We present a new way to visualize conformational space for disaccharides with Ramachandran plots.

• Research Organization: National Renewable Energy Lab. (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Bioenergy Technologies Office
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1042511
• Report Number(s): NREL/AB-2700-54813; TRN: US201212%%799
• Resource Relation: Conference: Presented at the 243rd ACS National Meeting, 25-29 March 2012, San Diego, California; Related Information: Abstract No. CARB-136
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
CELLOBIOSE
DISACCHARIDES
LACTOSE
MOLECULAR DYNAMICS METHOD
SIMULATION
SOLVENTS
TRANSFORMATIONS
cellubiose
lactose
transformations
dynamics