Description of files:
Lumacaftor is an experimentally proven competitive inhibitor of SARS-CoV-2 helicase (https://doi.org/10.1021/acs.jpclett.0c02421)
SSYA10-001 is an experimentally proven allosteric inhibitor of SARS-CoV-1 helicase (doi: 10.1128/AAC.00957-12). Given the high sequence
conservations between helicases of SARS-CoV-1 and SARS-CoV-2, this compound was docked in an allosteric site predicted by the program
P2Rank in a previous study (doi: 10.1016/j.jmgm.2022.108122). Simulating this allosteric complex could reveal possible mechanisms for
the observed antiviral activty in the experiments.
FCID1 was the #1 ranked compound out of a virtual screening process of more than 12.7 million compounds from a previous study (doi: 10.1016/j.jmgm.2022.108122).
thioguanine was the #1 ranked compound out of a virtual screening process of more than 12.7 million compounds at the previously mentioned
allosteric site predicted by P2Rank.
ZAFF.prep and ZAFF.frcmod are the necessary files for the ZAFF force field (this parameterizes the zinc binding domain of coronavirus helicases), 
which is necessary to run molecular dynamics on these systems. These files are part of the initial input files, used by Amber Tleap to build the systems.


