Ontology highlight
ABSTRACT:
SUBMITTER: Turupcu A
PROVIDER: S-EPMC6981865 | biostudies-literature | 2019 Dec
REPOSITORIES: biostudies-literature
Turupcu Aysegül A Blaukopf Markus M Kosma Paul P Oostenbrink Chris C
International journal of molecular sciences 20191219 1
By using molecular dynamics simulations with an efficient enhanced sampling technique and in combination with nuclear magnetic resonance (NMR) spectroscopy quantitative structural information on α -2,8-linked sialic acids is presented. We used a bottom-up approach to obtain a set of larger ensembles for tetra- and deca-sialic acid from model dimer and trimer systems that are in agreement with the available J-coupling constants and nuclear Overhauser effects. The molecular dynamic (MD) simulation ...[more]