Determination of a hydroxyl conformation in aqueous xylose using neutron scattering and molecular dynamics.
Recently, it was shown using structural neutron diffraction with isotopic substitutions (NDIS) measurements, combined with molecular dynamics simulations, that in an aqueous solution of D-xylose the hydroxyl group on the C4 position does not significantly occupy the position trans to the H4 atom. Here, a similar combination of NDIS and MD studies is described which uses D-xylose deuterated at the C5 position to further characterize this hydroxyl conformation as being trans to the C5 atom, as predicted by constrained MD simulations, confirming the previous study.
Philip E
PE
Mason
George W
GW
Neilson
John E
JE
Enderby
Marie-Louise
ML
Saboungi
John W
JW
Brady
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D017665:Hydroxyl Radical; D008968:Molecular Conformation; D015394:Molecular Structure; D033363:Neutron Diffraction; D009502:Neutrons; D012542:Scattering, Radiation; D012984:Software; D014867:Water / Q000737:chemistry*; D014994:Xylose / Q000737:chemistry*
D014867:Water; D017665:Hydroxyl Radical; D014994:Xylose