Yariv reagent is a set of organic compounds that bind arabinogalactan proteins via ß-D-(1->3)-galactan structures. Structural basis of these complexes is poorly understood. Here we provide the results of a series of molecular dynamics simulations of systems containing ß-D-Gal-Yariv reagent molecules and/or ß-D-(1->3)-linked tri- or hexasaccharide of galactose. Our motivation was to elucidate structure of Yariv-arabinogalactan assemblies.

Authors would like to thank Czech Science Foundation (project 19-16857S). Computational resources were provided by e-Infrastruktura CZ (LM2018140), the CERIT Scientific Cloud (LM2015085) and ELIXIR-CZ project (LM2018131), provided under the programme "Projects of Large Research, Development, and Innovations Infrastructures".

{"references": ["P\u0159erovsk\u00e1, Tereza; Pavl\u016f, Anna; Hancharyk, Dzianis; Rodionova, Anna; Vav\u0159\u00edkov\u00e1, Anna and Spiwok, Vojtech: Structural Basis of the Function of Yariv Reagent - An Important Tool to Study Arabinogalactan Proteins. Front. Mol. Biosci. 2021, 8:682858."]}