Location: Plant Polymer Research
Title: DFT Solvation Studies of Carbohydrates: Solvation effects in alpha-linked carbohydrates Authors
Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: May 16, 2008
Publication Date: August 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. 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.