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10b black) can denote a structural configuration where the ligand is effectively interacting with the active site whereas the second peak, having a higher SASA value can correspond to a structural change which allows more solvent molecules to interact with the protein

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For the mass spectrometry, the data-dependent MS 2 scan conditions were applied in both positive and negative mode: the scan range was from m/z 2501500, resolution was 60,000 for MS, and 30,000 for DDMS 2 (top 10), and the AGC target was 3E 6 for full MS and 1E 5 for DDMS 2 , allowing ions to accumulate for up to 200 ms for MS and 50 ms for MS/MS

That complete approach to the problem gradually got great results