Data for Characterization of the Phenolate-Keto Oxyluciferin/Luciferase Interactions in the S1 State by QM/MM Energy Decomposition Analysis

---> mmgbsa: - data: FINAL.dat | FINAL_DECOMP.dat ---> benchmark: - Parameters and coordinates of the representative geometry of the system: final_sistema.prmtop | representative.c0.crd - Example MoBioTools input files: gaussian_complejo.main.in | gaussian.tpl.inp - Example EDA input: eda-input - EDA results: eda_CAMB3LYP-6-311+G2d_p.out | eda_CAMB3LYP-6-311G2d_p.out | eda_CAMB3LYP-6-31+G2d_p.out | eda_M062X-6-31G2df_p.out | eda_M062X-6-31+G2d_p.out | eda_M062X-6-31G2d_p.out ---> convergence: - Size of the QM region: - QMsize_6-31+G2dfp-eda.dat - QMsize_6-31G2dfp-eda.dat - QMsize_6-31G2dp-eda.dat - Localization of electronic properties calculated with TheoDORE software: - Example TheoDORE input: theodore.in - QMsize_6-31G2dp-theodore.dat - Number snapshots: - EDA data and distances to PHE249 and SER349 in Angstroms: nsnapshots-eda-distances.dat - Averages taking different amount of snapshots: nsnapshots-convergence.dat - Energy distribution taking 125 snapshots: nsnapshots-distribution.dat - Energy distribution taking 250 snapshots: nsnapshots-distribution-250frames.dat