Saccharide Modelling

  • Rasmussen, Kjeld, (Project Manager)
  • Momany, Frank A. (Project Participant)

Description

In 1996 a new potential energy function for saccharides, PEF95SAC, was finished.
Its parameters are optimised on experimental data for alcohols, ethers and saccharides: gas phase stucture from electron diffraction corrected to r(z), crystal stucture from neutron diffraction, and vibrational spectra in the gas phase.
The validity of the new function was checked on structural, spectral and thermodynamic data not included in the optimisation.
In 1997 it was tested together with 19 other functions in an international collaborative effort published in 1999.
A study of the history of development of force fields for saccharides, including a new mapping of the conformational space of sucrose, and concluding with questions for the future, was published in 1999.
Collaboration on development of saccharide force fields based on quantum chemical studies has been initiated with colleagues in the USA.
StatusFinished
Effective start/end date01/09/197331/12/2003