Modelling and Simulations of Extracellular Glycoproteins

Abstract

While the knowledge of protein structure and function has seen vast advances in previous decades, the understanding of how their posttranslational modifications, such as glycosylations, influence their structure and function remains poor. However, advances in in silico methodologies to study glycosylations in recent past have enabled us to study this and understand the role of glycosylations in protein structure and function in ways that would not be possible by conventional experimental methods. In this chapter, we will demonstrate how to leverage these methodologies to study glycoproteins and their structural and dynamic properties using molecular modelling techniques.

Keywords: Glycoproteins; Glycosylation; Molecular dynamics; Molecular modelling; Posttranslational modifications; Web portal CHARMM-GUI; doGlycans.