Data set PLA15

PLA15 - protein-ligand interactions in active site model

The data set contains 15 items.

Downloads

Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.

References

1. Kříž K.; Řezáč, J.; J. Chem. Inf. Model.2020, 60, 1453-1460

Geometries

Fragments from processed PDB files

Reference energies

Composite calculation with B3LYP-D3/DZVP-DFT for the whole system, with pairwise
interactions with each fragment replaced with
MP2-F12/cc-pVDZ-F12 + DLPNO-CCSD(T)/aug-cc-pVDZ correction (Tight DLPNO thresholds)