Global Scaffold Reorganisation Redistributes Resistance in a Substrate-Dependent Manner in PDC-3 β-lactamase
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The directory contains the following files: SIMULATION_INPUT_FILES - contains 3 folders with prmtop and corresponding PDB files for WT, DEL1 and DEL2 WT_METASTABLE_STATES - contains pdb files for the metastable state for WT, as discussed in the manuscript DEL1_METASTABLE_STATES - contains pdb files for the metastable state for DEL1, as discussed in the manuscript DEL2_METASTABLE_STATES - contains pdb files for the metastable state for DEL2 as discussed in the manuscript DEL1 corresponds to ΔP208–G214 DEL2 corresponds to ΔG202–E219 Residues based on SANC numbering.
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Zenodo创建时间：
2026-08-13
