Data set PL-REX_1k

PL-REX protein-ligand complexes - small model (~ 1000 atoms)

The data set contains 164 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. A. Pecina, J. Fanfrlík, M. Lepšík and J. Řezáč; Nature Communications 2024, 15, 1127.

Geometries

PM6-D3H4X/MM optimization of ligand and surroundings

Reference energies

wB97X-D3BJ/DZVP-DFT

Groups

The data set is divided into following groups:

• 001-CA2
• 002-HIV-PR
• 003-CK2
• 004-AR
• 005-Cath-D
• 006-BACE1
• 007-JAK1
• 008-Trypsin
• 009-CDK2
• 010-MMP12