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The mechanism of divalent cation block of ion channel activity

Nervous activity is subjected to complex regulation by ion channels. In this study, we reproduced the divalent cations block in molecular dynamics simulation and elucidated the blocking mechanism. It was observed that introducing a hydrophilic environment into the channel lumen allows the stable existence of divalent cations. This retention of divalent cations makes it difficult for ions to permeate the ion channel. This result also provides new knowledge about the reproduction of polyvalent ions in molecular dynamics simulations.

K. Irie, Y. Oda, T. Sumikama, A. Oshima, Y. Fujiyoshi, Nat. Commun., 14, 4236 (2023).