Article

General structure-free energy relationships of hERG blocker binding under native cellular conditions

2021-10-09

Abstract excerpt

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 incurred from incomplete replacement of the H-bonds of expelled H-bond enriched solvation by inter-partner H-bonds, and the dissociation barrier equates to enthalpic + ent...

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Literature Corpus work: 29b01711-d520-5de2-826a-4fe24cb37c7d
DOI: 10.1101/2021.10.07.463585

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