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Title: Visualizing Structure and Dynamics of Disaccharide Simulations

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.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
1042511
DOE Contract Number:
AC36-08GO28308
Resource Type:
Conference
Resource Relation:
Conference: American Chemical Society. Abstracts of Papers of the 243rd ACS National Meeting, 25-29 March 2012, San Diego, California; Related Information: Abstract No. CARB-136
Publisher:
Washington, DC: American Chemical Society (ACS)
Research Org:
National Renewable Energy Laboratory (NREL), Golden, CO.
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy Biomass Program
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CELLOBIOSE; DISACCHARIDES; LACTOSE; MOLECULAR DYNAMICS METHOD; SIMULATION; SOLVENTS; TRANSFORMATIONS Chemical and Biosciences; Bioenergy