MD simulations from "#GotGlycans: Role of N343 Glycosylation on the SARS-CoV-2 S RBD Structure and Co-Receptor Binding Across Variants of Concern

This folder contains all the MD simulations (saved in frames of 1 ns in PDB format) analysed and discussed in the paper titled "#GotGlycans: Role of N343 Glycosylation on the SARS-CoV-2 S RBD Structure and Co-Receptor Binding Across Variants of Concern" DOI https://doi.org/10.1101/2023.12.05.570076. The naming reflects the specific variant and the presence ('g' or 'gly') or absence ('ng' or 'nogly') of glycosylation at N343 and N331 sites in the SARS-CoV-2 S RBD. Gaussian accelerated MD simulations are indicated with 'gamd', all others represent conventional (deteriministic) sampling. For all details please refer to the original manuscript.