Alexander V. Neimark

Identification and Characterization of Surfactant Binding Sites on the SARS-CoV-2 Spike Protein and Its Variants by Microseconds-Long Molecular Dynamics Simulations

Abstract While airborne coronavirus virions penetrate respiratory airways, lung surfactants (LS) adsorb on spike proteins and may hinder their binding to cell receptors. In this work, we utilize microsecond-long unbiased and adaptive sampling molecular dynamics simulations perfor...