3P051 Coordination mode in human prion peptide caused by metal binding(01A. Protein: Structure,Poster)

Abstract

Glycans-protein interaction is essential for a variety of biological functions and diseases. However, the inherent flexibility of the glycan molecules makes conventional X-ray or NMR structural analysis quite difficult. Here, we employ molecular dynamics (MD) simulations to reveal the glycanprotein complex structures in atomic details. To this end, we revised the current CHARMM force field for carbohydrates by refitting the parameters so as to increase the accuracy in the potential for the α1-6 glycosidic bond. Replica-exchange MD simulations, with extensive sampling of N-glycan structures in solution, show that our revised force filed parameters better reproduce the experimental NMR data and more accurately represent glycan rotameric conformations.