DatasetDataset: 800 QM/MM minimum energy pathway conformations for the acylation reactions of Toho-1/ampicillin and Toho-1/cefalexinSong, Zilin; Tao, Peng{"Abstract":["<p>This dataset consists of 800 coordinate files (in the CHARMM psf/cor format) for the QM/MM minimum energy pathways of the acylation reactions between a Class A beta-lactamases (Toho-1) and two beta-lactam antibiotic molecules (ampicillin and cefalexin).<\/p>\n\n<p>These files are:<\/p>\n\n<ul><li>toho_amp.r1-ae.zip: The R1-AE acylation pathways for Toho-1/Ampicillin (200 pathways);<\/li><li>toho_amp.r2-ae.zip: The R2-AE acylation pathways for Toho-1/Ampicillin (200 pathways);<\/li><li>toho_cex.r1-ae.zip: The R1-AE acylation pathways for Toho-1/Cefalexin (200 pathways);<\/li><li>toho_cex.r2-ae.zip: The R2-AE acylation pathways for Toho-1/Cefalexin (200 pathways);<\/li><li>energies.zip: the replica energies at B3LYP-D3/6-31&#43;G**/C36 level;<\/li><li>chelpgs.zip: the ChElPG charges of all reactant replicas at B3LYP-D3/6-31&#43;G**/C36 level;<\/li><li>farrys.zip: the featurzied NumPy arrays for model training;<\/li><li>peephole.zip: an example file for how the optimized MEPs look like; <\/li><li>dftb3_benchmark.zip: the reference calculations to justify the use of DFTB3/3OB-F/C36 in MEP optimizations, the reference level of theory is B3LYP-D3/6-31G**/C36. <\/li><\/ul>\n\n<p>The R1-AE pathways are the acylation uses Glu166 as the general base; the R2-AE pathways uses Lys73 and Glu166 as the concerted base. <\/p>\n\n<p>All QM/MM pathways are optimized at the DFTB3/3OB-f/CHARMM36 level of theory. <\/p>\n\n<p>Z. Song et al Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways. ACS Physical Chemistry Au, in press. DOI: 10.1021/acsphyschemau.2c00005<\/p>"]}Zenodo2022-01-0110326715https://doi.org/10.5281/zenodo.63418031753167QM/MMampicillincefalexinclass A beta-lactamasesminimum energy pathways1.0.2National Science Foundation