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2.8 Mass spectrometry conditions and analysis Mass spectrometry conditions and data analysis were performed as previously described ( Mass spectrometric analysis was performed using a Waters SYNAPT XS system (Waters Corp., Milford, United States) connected to the UPLC system via an electrospray ionization (ESI) source operating in both positive and negative ionization modes
In silico simulations of KA and HQ in the active site TyrBm structure with KA at the entrance to the active site was used as an initial model to run an extensive non-biased ligand migration simulations with PELE (Protein Energy Landscape Exploration) in a constrained sphere of 20 (from the initial ligand center of mass) 38
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