**************** The 12th., Lab Seminar *****************

Date: Fri, October 29, 2004  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Yukihiko Nagae
　　　　　
Title: Amino acid chemistry in solution: structural properties and vibrational
dynamics of serine using density functional
theory and a continuum solvent model
 Chemical Physics 303 (2004) 85-96

Abstract:
 A structural and vibrational study of amino acid serine in aqueous
solution has been carried out using Fourier
transform spectroscopies and quantum mechanical calculations.   FT-IR and
FT-Raman spectra of serine in H2O and D2O
solutions were recorded, and wavenumber shifts upon deuteration and previous
assignments for other amino acids were
observed.   Theoretical approach was used ab initio methodology at the
B3LYP/6-31+G**level.   The optimization of the
molecular geometry confirmed that the minimum energy structure of serine in
aqueous solution is the zwitterions, and the
optimized structure contained two intra-molecular hydrogen bonds.   The
theoretical wavenumbers and infrared intensities
were compared to those experimental.   The assignments were supported in
most of the cases and, in addition, some new data
were added to the sets of experimental wavenumbers.

******************************************************************