V Calvaresi, AG Wrobel, J Toporowska… - Nature …, 2023 - nature.com
SARS-CoV-2 spike glycoprotein mediates receptor binding and subsequent membrane fusion. It exists in a range of conformations, including a closed state unable to bind the ACE2 …
The emergence of SARS-CoV-2 variants alters the efficacy of existing immunity, whether arisen naturally or through vaccination. Understanding the structure of the viral spike assists …
The outermost surface layer of any virus is formed by either a capsid shell or envelope. Such layers have traditionally been thought of as immovable structures, but it is becoming …
Y Shi, A Zeida, CE Edwards… - Proceedings of the …, 2022 - National Acad Sciences
The development of small-molecules targeting different components of SARS-CoV-2 is a key strategy to complement antibody-based treatments and vaccination campaigns in managing …
This dataset contains ligand conformations and docking scores for 1.4 billion molecules docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro …
S Xiao, M Alshahrani, G Gupta, P Tao… - Journal of Chemical …, 2023 - ACS Publications
The new generation of SARS-CoV-2 Omicron variants displayed a significant growth advantage and increased viral fitness by acquiring convergent mutations, suggesting that …
G Verkhivker, M Alshahrani, G Gupta - Viruses, 2023 - mdpi.com
A significant body of experimental structures of SARS-CoV-2 spike trimers for the BA. 1 and BA. 2 variants revealed a considerable plasticity of the spike protein and the emergence of …
Accumulating evidence indicates a potential role for bacterial lipopolysaccharide (LPS) in the overactivation of the immune response during SARS-CoV-2 infection. LPS is recognized …
In the current study, we explore coarse-grained simulations and atomistic molecular dynamics together with binding energetics scanning and cryptic pocket detection in a …