Ontology highlight
ABSTRACT:
SUBMITTER: Xia J
PROVIDER: S-EPMC3290335 | biostudies-literature | 2012 May
REPOSITORIES: biostudies-literature
Biopolymers 20111220 5
Although the crystal structure of the disaccharide sucrose was solved more than 30 years ago, its conformational distribution in aqueous solution is still a matter of debate. We report here a variety of molecular dynamics simulations (mostly of 100 ns) using the GLYCAM06 force field and various water models, paying particular attention to comparisons to NMR measurements of residual dipolar couplings and electron-mediated spin-spin couplings. We focus on the glycosidic linkage conformation, the p ...[more]