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Next, I updated the ful_ffbonded.itp file located in the Charmm36 directory provided by CGenFF

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highlighted that ferroptosis could not be explained by a simple increase in H 2 O 2 -dependent, iron-catalyzed ROS production (i.e., Fenton chemistry), as H 2 O 2 , but not erastin (which depletes cellular glutathione), induced substantial depletion of intracellular adenosine triphosphate (ATP), hinting at different toxic mechanisms [16]

[DOI] [PMC free article] [PubMed] [Google Scholar] 118.Jin Z, Yeung J, Zhou J, Retout M, Yim W, Fajtov P, Gosselin B, Jabin I, Bruylants G, Mattoussi H, ODonoghue AJ and Jokerst JV, ACS Appl