the bound states of nanoluc complexes with the cheto- and enolic- form of coelenterazine and furimazine via Hamiltonian Replica Exchange simulations

The directories "[fc]??[oc]" refer to the eight complexes:The first letter of the dirname indicates the ligand FMZ (f) or CTZ(c).The 2nd and 3rd letter of the dirname indicates keto (ch) and enolic (en) tautomersThe fourth letter of the dirname indicates the open (o) or closed (c) form of Nluc Each of the eight directories contains configurations sampled during theHREX simulations. The target state is rep1.pdb. The mainorac input/output files are rem.in and rem.out. Diagnostic files forHREX PAR.* and par.* refer to the flux and the replica distribution.For further details on how these files are generated, read the ORACdocumentation at www1.chim.unifi.it/orac. in the HIST sub-directory ********* The directory docking contains data for docking (information is in theREADME file in the "docking "directory). ********* The directory bin contains ancillary software for ligand-Nluc contactanalysis. More info inside the README file in the bin directory