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United States Department of Agriculture

Agricultural Research Service

Title: DFT Solvation Studies of Carbohydrates: Solvation effects in alpha-linked carbohydrates

item Schnupf, Udo
item Willett, Julious - J L
item Momany, Frank

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: 5/16/2008
Publication Date: 8/21/2008
Citation: Schnupf, U., Willett, J.L., Momany, F.A. 2008. DFT Solvation Studies of Carbohydrates: Solvation effects in alpha-linked carbohydrates. Meeting Abstract. xx.

Interpretive Summary:

Technical Abstract: In the current paper we address the effect of solvation on the landscape of alpha-linked glucose residues. The solvent is introduced via the implicit solvation models COSMO and PCM. Geometry optimizations, at the B3LYP/6-311++G** level of theory with and without implicit solvation were carried out on selected low energy structures of glucose and alpha-maltose to examine in detail structural and energetic differences between in vacuo and solvated conformations. To systematically study the energetic trends for larger systems like alpha-maltotriose and alpha-maltotetraose a series of COSMO and PCM single point calculation with were performed based on B3LYP/6-311++G** geometry optimized vacuum structures. A comparison of energetic differences between the vacuum and implicitly solvated structures will be given. In addition, results of DFT dynamics simulations on glucose and alpha-maltose, including the COSMO solvation term, will be presented. A comparison will be made between the two implicit solvation models.

Last Modified: 06/26/2017
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