800 QM/MM minimum energy pathway conformations for the deacylation reactions of KPC-2/Imipenem

The datasets comprise 800 coordinate files (in the CHARMM psf/cor format) for the QM/MM minimum energy pathways of the deacylation reactions between a Class A beta-lactamases (KPC wild type (KPC-WT) and KPC Phe72Tyr mutant (KPC-F72Y)) and the imipenem antibiotic molecues.

All pathway conformations were optimized at DFTB3/3OB-f/CHARMM36 level with 36 replicas.

All single point calculations and charge population analysis were done at B3LYP-D3/6-31+G(d,p)/CHARMM36 level.

• 0.paths_kpc_f72y_ipm_d1.tar.gz: 200 pathways conformations for KPC-F72Y/IPM-Delta1 deacylation reactions
• 0.paths_kpc_f72y_ipm_d2.tar.gz: 200 pathways conformations for KPC-F72Y/IPM-Delta2 deacylation reactions
• 0.paths_kpc_wt_ipm_d1.tar.gz: 200 pathways conformations for KPC-WT/IPM-Delta1 deacylation reactions
• 0.paths_kpc_wt_ipm_d2.tar.gz: 200 pathways conformations for KPC-WT/IPM-Delta2 deacylation reactions
• 1.chrgs.tar.gz: The CHELPG charges of the QM region of all replica conformations along all KPC-2/IPM pathways.
• 2.enes.tar.gz: The single point replica energies along all KPC-2/IPM pathways.
• 3.datasets.tar.gz: The 16 features dataset used in this project and SHAP value for every feature.
• 4.code.tar.gz: Code for figures plotting, models training with four different ML model and hydrogen bonds searching using MDAnalysis. 
• 5.dftb_ti.tar.gz: Structure and logs files for free energy calculation for KPC-WT/IPM-Delta1 and KPC-WT/IPM-Delta2.