2026-10-15T03:11:20Z https://www.scidb.cn/oai

10.57760/sciencedb.33665 2026-04-28T11:34:30Z

2026-04-28 Double Deletion Mutation Induced Active Site Remodelling Modulates Substrate Specificity in KPC-14 β-lactamase doi:10.57760/sciencedb.33665 en The folders contain raw trajectories from KPC14 and KPC2 in xtc format. The starting structure of KPC2 was obtained from the protein data bank (PDB id 2OV5). KPC14 was generated from KPC2 using alphafold after deletion of the two residues. The simulations were run using the NVT ensemble. Each trajectory contain 600 frames. A combined model from the autoencoder from the 31st dimension has been included. KPC2; KPC14; CVAE Shozeb Haider Lin Gao PUBLIC https://creativecommons.org/licenses/by-nc-nd/4.0/ dataset Science Data Bank