Towards Elucidating Structure-Spectra Relationships in Rhamnogalacturonan II: Computational Protocols for Accurate ¹³C and ¹H Shifts for Apiose and Its Borate Esters.

ABSTRACT: Apiose is a naturally occurring, uncommon branched-chain pentose found in plant cell walls as part of the complex polysaccharide Rhamnogalacturonan II (RG-II). The structural elucidation of the three-dimensional structure of RG-II by nuclear magnetic resonance (NMR) spectroscopy is significantly complicated by the ability of apiose to cross-link via borate ester linkages to form RG-II dimers. Here, we developed a computational approach to gain insight into the structure-spectra relationships of apio-borate complexes in an effort to complement experimental assignments of NMR signals in RG-II. Our protocol involved structure optimizations using density functional theory (DFT) followed by isotropic magnetic shielding constant calculations using the gauge-invariant atomic orbital (GIAO)

SUBMITTER: Bharadwaj VS 

PROVIDER: S-EPMC8820409 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature