Paper: Theoretical Insights into the Nature of Intermolecular Interactions in Cellulose (33rd Symposium on Biotechnology for Fuels and Chemicals (May 2-5, 2011))

Tuesday, May 3, 2011

Parthasarathi Ramakrishnan, Los Alamos National Labs, Los Alamos, NM, Giovanni Bellesia, Theoretical Biology and Biophysics Division, Los Alamos National Laboratory, Los Alamos, NM, Paul Langan, Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM and S. Gnanakaran, Theoretical Biology and Biophysics Group, Los Alamos National Laboratory, Los Alamos, NM

In this study we explore the hydrogen bonding and stacking interactions in cellobiose dimer in conformations representative of those found in different crystalline cellulose forms. Systematic analysis of various geometrical parameters describing mutual orientation of cellulobiose in hydrogen bonding and stacking arrangements was performed using the hybrid density functional theory (DFT) using M06-2X with 6-311++G**. We dissect the nature of forces that stabilize different dimer orientations. Relative strength of hydrogen bonding and stacking interactions are quantified. The significance of these interactions for the stabilization/destabilization of higher-order structures of cellulose is discussed. Finally we compare these values with those from molecular mechanics carbohydrate force fields, CHARMM and GLYCAM.

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18569: Theoretical Insights into the Nature of Intermolecular Interactions in Cellulose