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. 2023 Jun 27;10:1205919. doi: 10.3389/fmolb.2023.1205919

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Copyright © 2023 Miotto, Di Rienzo, Grassmann, Desantis, Cidonio, Gosti, Leonetti, Ruocco and Milanetti.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Evaluation of the correlation between dissociation constant and shape and electrostatic complementarity for five VOCs. (A) From left to right: ΔK _d, ΔZ _s and ΔZ _el for five VOCs (alpha, gamma, beta, delta, omicron). The variants are ordered according to their dissociation constant value. (B) On the left, ΔZ _el as a function of ΔZ _s for each of the five VOCs. Each point is colored according to the ΔK _d value of that variant, as indicated by the color bar. On the right, the correlation (first column) and Pearson (second value) value between the three quantities are presented in (A).