@article{
 title = {Hydrophobic Gating of Ion Permeation in Magnesium Channel CorA},
 type = {article},
 year = {2015},
 pages = {e1004303},
 volume = {11},
 websites = {http://dx.plos.org/10.1371/journal.pcbi.1004303},
 id = {fea599c6-1ad5-3de1-962c-e204f8887328},
 created = {2015-07-16T19:45:10.000Z},
 file_attached = {true},
 profile_id = {0633c91d-b6d5-3fcd-9fa3-6021f99f2c58},
 last_modified = {2017-03-28T17:10:06.277Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {true},
 hidden = {false},
 private_publication = {false},
 abstract = {Ion channels catalyze ionic permeation across membranes via water-filled pores. To under- stand how changes in intracellular magnesium concentration regulate the influx of Mg2+ into cells, we examine early events in the relaxation of Mg2+ channel CorA toward its open state using massively-repeated molecular dynamics simulations conducted either with or without regulatory ions. The pore of CorA contains a 2-nm-long hydrophobic bottleneck which remained dehydrated in most simulations. However, rapid hydration or “wetting” events con- current with small-amplitude fluctuations in pore diameter occurred spontaneously and reversibly. In the absence of regulatory ions, wetting transitions are more likely and include a wet state that is significantly more stable and more hydrated. The free energy profile for Mg2+ permeation presents a barrier whose magnitude is anticorrelated to pore diameter and the extent of hydrophobic hydration. These findings support an allosteric mechanism whereby wetting of a hydrophobic gate couples changes in intracellular magnesium con- centration to the onset of ionic conduction.},
 bibtype = {article},
 author = {Neale, Chris and Chakrabarti, Nilmadhab and Pomorski, Pawel and Pai, Emil F. and Pomès, Régis},
 doi = {10.1371/journal.pcbi.1004303},
 journal = {PLOS Computational Biology},
 number = {7}
}

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To under- stand how changes in intracellular magnesium concentration regulate the influx of Mg2+ into cells, we examine early events in the relaxation of Mg2+ channel CorA toward its open state using massively-repeated molecular dynamics simulations conducted either with or without regulatory ions. The pore of CorA contains a 2-nm-long hydrophobic bottleneck which remained dehydrated in most simulations. However, rapid hydration or “wetting” events con- current with small-amplitude fluctuations in pore diameter occurred spontaneously and reversibly. In the absence of regulatory ions, wetting transitions are more likely and include a wet state that is significantly more stable and more hydrated. The free energy profile for Mg2+ permeation presents a barrier whose magnitude is anticorrelated to pore diameter and the extent of hydrophobic hydration. 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