Published March 15, 2021
| Version v1
Dataset
Open
Equilibrium geometry configurations of boronic acid inhibitors and NDM-1 metallo-beta-lactamase
Authors/Creators
- 1. Lomonosov Moscow State University
- 2. Federal Research Centre "Fundamentals of Biotechnology" of the Russian Academy of Sciences
Description
cpd-table.png - 2D structures of considered boronic acid inhibitors;
NDM-1_cpd_complexes.rar - equilibrium geometry configurations of the NDM-1 - inhibitor complexes calculated at the QM(PBE0-D3/6-31G**)/MM(AMBER) level of theory. Each folder contain pdb files with the entire system and with the QM subsystem.
