Geometry configurations of cephalosporin - L1 metallo-β-lactamase complexes at the transition state of the limiting stage calculated at different levels of theory
| Main Authors: | Khrenova Maria, Levina Elena, Tsirelson Vladimir |
|---|---|
| Format: | info Lainnya |
| Terbitan: |
, 2020
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| Online Access: |
https://zenodo.org/record/3902227 |
Daftar Isi:
- The archive contains equilibrium geometry configurations obtained with the 6-31G, 6-31G(d) and 6-31G(d,p) basis sets with the PBE0-D3 functional and no cutoff on electrostatic interactions between the QM and MM subsystems. The files are named according to the substrate that is put to the active site of an enzyme.