Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: May 28, 2007
Publication Date: June 30, 2007
Citation: Schnupf, U., Willett, J.L., Bosma, W., Momany, F.A. 2007. DFT SOLVATION STUDIES OF CARBOHYDRATES: DETERMINATION OF ACCURATE ALPHA/BETA-ANOMERIC RATIOS. Meeting Abstract. xx. Technical Abstract: Solvents play an important role in carbohydrate structure. Therefore, it is important to include solvation effects in calculations to allow a better comparison with experimental data. One way to include solvation effects is via the use of continuum solvation models such as COSMO. Another possibility is the use of explicit hydration, adding water molecules. Both methods pose interesting questions. In the current investigation, explicit stepwise hydration, in conjunction with the COSMO solvation model, was used to achieve a more accurate description of the properties and behavior associated with carbohydrates. Geometry optimization, at the B3LYP/6-311++G** level of theory with COSMO, was carried out on the low energy structures of explicitly hydrated glucose and glucose epimers. Zero point energy, enthalpy, entrophy, and relative Gibbs Free energies are reported at the harmonic level of theory. A comparison of the structural differences and differences in alph/beta-anomeric ratios between the vacuum, explicitly hydrated, solvated (COSMO) and hydrated with COSMO structures will be given. In addition, results of DFT dynamics simulations on mono-saccharides, including the COSMO solvation term, will be presented.