Published November 18, 2025 | Version v1
Dataset Open

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

Creators

  • 1. Universidad Autónoma de Madrid
  • 2. ROR icon Universidade de Vigo

Description

  ---> 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

 

Files

data.zip

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Additional details

Funding

Ministerio de Ciencia, Innovación y Universidades
PID2024-162002NB-I00 and PID2022-138023NB-I00
Xunta de Galicia
GRC2024/27
Universidad Autónoma de Madrid
FPI-UAM