Iron chelators of the pyridoxal isonicotinoyl hydrazone class Part I. Ionisation characteristics of the ligands and their relevance to biological properties
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2022, Biochimica et Biophysica Acta - General SubjectsCitation Excerpt :The simulation was performed in the NPT ensemble with constant pressure (1 bar) and constant temperature T = 310 K, which were maintained by the semi-isotropic Parrinello–Rahman barostat [70] and Nose–Hoover thermostat [71]. For these simulations, neutral agents at physiological pH (7.4) were utilized, as the charge of a compound plays a critical role in membrane permeation and its biological activity [60,72]. For electrostatic interactions, the PME method with the fourth-order of cubic interpolation and a grid of 0.16 was used [73].
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