Application of in silico Chromatography to identify Bacteriohopanepolyol Diastereomers.
Summer Studentship Report 2021.
By Scott Hardy, Libby Allcock, Claire Vassallo, Alex Hamilton, Tim Nichol, Rachel Schwartz-Narbonne- Sheffield-Hallam University.
Elucidating the role of marine anammox is key to investigations of the geological nitrogen cycle. A recently identified bacteriohopanepolyol (BHP) lipid biomarker, a diastereomer of bacteriohopanetetrol (bacteriohopane-17β,21β(H), 22R, 32R, 33R, 34S, 35-tetrol, abbreviated BHT-34S) with unknown stereochemistry, holds promise as a diagnostic lipid marker for the marine anammox bacteria ‘Ca. Scalindua’. However, its use is limited by the unknown stereochemistry. Building on previous work by Allcock et al., we further evaluated an analytical modelling approach based upon computational chemistry. We related gas chromatography (GC) retention time to polarizability calculated using density functional theory (DFT) calculations using known BHP structures and retention times. These improved computational methods provide a better fit than initial models. Other quantum descriptors such as frontier molecular orbital (FMO) energies, HOMO-LUMO gap and dipole moment were also explored. Additionally, the molecule-column binding energies were calculated, but with lower-cost computational methods; these did not provide good data fits.
ChromSoc/BMSS Summer Studentship program information.