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United States Department of Agriculture

Agricultural Research Service

Title: Computer Modeling of B-Cellobiose in a Solvent Environment: Dft Calculations Using Implicit and Explicit Solvent Models

item Schnupf, Udo
item Willett, Julious
item Momany, Frank

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: December 15, 2005
Publication Date: March 26, 2006
Citation: Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2006. Computer modeling of b-cellobiose in a solvent environment: DFT calculations using implicit and explicit solvent models [abstract]. American Chemical Society. n.16.

Technical Abstract: Recent theoretical and experimental evidence has confirmed that the most stable form of the solvated cellobiose molecule (the 'syn' conformer) is one in which one of the glycosidic dihedral angles has been rotated by less than 180 degrees relative to the most stable conformer in the vacuum (the 'anti' conformer). This solvent-induced conformational change arises from strong hydrogen-bonding interactions of the 'syn' form of the cellobiose molecule with a water molecule that is situated between the two rings, with hydrogen bonds to both. DFT calculations (B3LYP/6-311++G**) have been performed on cellobiose and cellobiose-(water)n complexes with the COSMO polarizable continuum model for solvation, to determine if this implicit model can be used in place of the explicit water molecules to model the solvent-induced stability of the 'syn' form. The two solvation methods were considered separately, and in combination. Solvent-induced changes to structures, relative stabilities, and vibrational spectra will be presented.

Last Modified: 4/19/2015
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