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General structure-free energy relationships of hERG blocker binding under native cellular conditions
We proposed previously that aqueous non-covalent barriers arise from solute-induced perturbation of the H-bond network of solvating water (“the solvation field”) relative to bulk solvent, where the association barrier equates to enthalpic losses
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81fe0763e65b44f06aa826d2f9b5b4ed
https://doi.org/10.1101/2021.10.07.463585
https://doi.org/10.1101/2021.10.07.463585
