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Title:   Author  item
                                            Appell, Michaelitem
                                            Cote, Gregoryitem
                                            Dunlap, Christopheritem
                                            Willett, Juliousitem
                                            Momany, Frank
  Submitted to: Meeting Abstract
                                    Publication Type: Abstract Only
                                    Publication Acceptance Date: 8/5/2004
                                    Publication  Date: 10/18/2004
                                    Citation: Appell, M.D., Cote, G.L., Dunlap, C.A., Willett, J.L., Momany, F.A. 2004. B3lyp/6-311++g**study of conformational preferences and thermodynamic properties of disaccharides [abstract]. American Chemical Society. 189:413.Interpretive Summary:
                                Technical Abstract: A conformational investigation of selected disaccharides of glucopyranose has been undertaken in an attempt to understand the effects of geometries on energies and thermodynamic properties. The disaccharides investigated exhibit a range of activities for the alternansucrase enzyme.  Density functional geometry optimizations were carried out at the B3LYP/6-311++G** level of theory in vacou.  Several conformations of maltose, gentiobiose, a-D-Glcp(1-4)L-Glcp, and trehalose were investigated.  The zero point vibrational energy (ZPVE), enthalpy (H), entropy (S), and relative free energy (G) were calculated from frequencies obtained by an analytical hessian calculation.  The conformational preferences will be discussed, and a comparison with experimental results will be made.  B-Maltose was found to be lowest in energy, corrected energy, and free energy.


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