Activation Pathways and Free Energy Landscapes of the SARS-CoV-2 Spike Protein.

ABSTRACT: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) uses a spike protein (S-protein) to recognize the receptor protein ACE2 of human cells and initiate infection, during which the conformational transition of the S-protein from inactive (down) state to active (up) state is one of the key molecular events determining the infectivity but the underlying mechanism remains poorly understood. In this work, we investigated the activation pathways and free energy landscape of the S-protein of SARS-CoV-2 and compared with those of the closely related counterpart SARS-CoV using molecular dynamics simulations. Our results revealed a large difference between the activation pathways of the two S-proteins. The transition from inactive to an active state for the S-protein of SARS-CoV-2 is more c

SUBMITTER: Wu Y 

PROVIDER: S-EPMC8424691 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature