Molecular dynamics simulations of SARS-CoV-2 spike protein

Synopsis

Millions of people have been infected by Coronavirus disease 2019 (COVID­-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS­-CoV-­2). Its spike protein, located on the viral membrane, is one of the most crucial parts of its structure, and is responsible for the attachment and entry of the virus to host cells. This protein undergoes hinge-­like conformational movements, and its receptor ­binding domains can be in a state that is either accessible or inaccessible to the host cell receptors. In this talk, I will show how we can use molecular dynamics simulations to simulate the conformational transition of spike protein between its two states.