Computational insights into the role of calcium ions in protein–glycosaminoglycan systems
Małgorzata M. Kogut, Martyna Maszota‐Zieleniak, Mateusz Marcisz, Sergey A. Samsonov
Abstract
has a tremendous impact on the annexin-HP binding site. This study provides a general computational pipeline to discover the complexity of protein-GAG interactions and helps to understand the role of ions involved at the atomic level. The limitations of the applied protocols are described and discussed pointing at the challenges persisting in the state-of-the-art in silico tools to study protein-ion-GAG systems.
Topics & Concepts
GlycosaminoglycanCalciumIonChemistryComputer scienceBiochemistryOrganic chemistryProteoglycans and glycosaminoglycans researchProtein Structure and DynamicsS100 Proteins and Annexins