Untitled ItemSupporting information for the paper "Molecular Insights into the Variability in Infection and Immune Evasion Capabilities of SARS-CoV-2 Variants: A Sequence and Structural Investigation of the RBD Domain".

The "input" subfolder within the support files.zip file contains the protein structure files, topology files, and parameter files required for running the molecular dynamics simulations with GROMACS, as mentioned in the paper "Molecular Insights into the Variability in Infection and Immune Evasion Capabilities of SARS-CoV-2 Variants: A Sequence and Structural Investigation of the RBD Domain". The "rmsd" subfolder includes the root mean square deviation (RMSD) data from all the molecular dynamics simulations, which were run independently in triplicates. The "Ramachandran" subfolder contains the Ramachandran plots for all proteins obtained through homology modeling.
The support_information.pdf contains detailed RMSD data from the molecular dynamics simulation process of the RBD-ACE2 binding for various variants, statistics of hydrogen bonds and salt bridges, residue contact maps, and detailed data from the alanine scanning residue energy decomposition.