P. Klewinghaus et al., MOLECULAR-DYNAMICS STUDY OF CONFORMATIONAL EQUILIBRIA IN AQUEOUS D-GLUCOSE AND D-GALACTOSE, Journal of molecular structure. Theochem, 395, 1997, pp. 289-295
The free energy differences between three conformations of D-glucose a
nd D-galactose (GG/GT/TG) were calculated from molecular dynamics simu
lations using the standard GROMOS force field as well as an extended a
ll-atom version. It is shown how comparison with results from nuclear
magnetic resonance (NMR) measurements can lead to improvements in the
force field. Specifically, the exocyclic twofold O-C-C-O dihedral forc
e constant should be increased by 0.6 kcal mol(-1) for the standard GR
OMOS force field and by 0.9 kcal mol(-1) for the extended version. (C)
1997 Elsevier Science B.V.