An Integrative MD Simulation and Network Analysis Approach to Study Glycosylation of Spike in SARS-CoV-2

Abstract

The ongoing SARS-COV-2 pandemic continues to have devastating consequences on human public health and global economy. A major characteristic of all coronaviruses is a spike glycoprotein on the surface of the virus, which mediates host cell entry and is the target of all current antibody design efforts. A receptor binding domain in the spike protein is responsible for binding to host cell receptor when the spike protein is the open conformation. The spike protein of coronavirus is shielded by an array of glycans, providing a sugar-coated barrier to help the virus evade the human immune response.