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The recent publication of a number of high resolution bacterial voltage-gated sodium channel structures has opened the door for the mechanisms employed by these channels to distinguish between ions to be elucidated. The way these channels select between  Na +   and  K +   has been investigated in computational studies, but the selectivity for  Na +   over  Ca 2+   has not yet been studied in this way. Here we use molecular dynamics simulations to calculate the energetics of  Na +   and  Ca 2+   transport through the channel. Single ion profiles show that  Ca 2+   experiences a large barrier midway through the selectivity filter that is not seen by  Na +  . This barrier is caused by the need for  Ca 2+   to partly dehydrate to pass through this region and the lack of compensating interactions with the protein. Multi-ion profiles show that ions can pass each other in the channel, which is why the presence of  Ca 2+   does not block  Na +   conduction despite binding more strongly in the pore.

Na+/Ca2+selectivity in the bacterial voltage-gated sodium channel NavAb

Na⁺/Ca²⁺selectivity in the bacterial voltage-gated sodium channel NavAb