期刊
PLOS COMPUTATIONAL BIOLOGY
卷 4, 期 2, 页码 -出版社
PUBLIC LIBRARY SCIENCE
DOI: 10.1371/journal.pcbi.0040041
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资金
- Howard Hughes Medical Institute Funding Source: Medline
- NIGMS NIH HHS [GM31749, R37 GM018360, R37-GM18360, R01 GM031749] Funding Source: Medline
- NINDS NIH HHS [R15-NS31744, U0-1 NS05846, R37 NS031744, R01 NS031744] Funding Source: Medline
We used molecular dynamics ( MD) simulations to explore the transport of single cations through the channel of the muscle nicotinic acetylcholine receptor ( nAChR). Four MD simulations of 16 ns were performed at physiological and hyperpolarized membrane potentials, with and without restraints of the structure, but all without bound agonist. With the structure unrestrained and a potential of -100 mV, one cation traversed the channel during a transient period of channel hydration; at -200 mV, the channel was continuously hydrated and two cations traversed the channel. With the structure restrained, however, cations did not traverse the channel at either membrane potential, even though the channel was continuously hydrated. The overall results show that cation selective transport through the nAChR channel is governed by electrostatic interactions to achieve charge selectivity, but ion translocation relies on channel hydration, facilitated by a trans-membrane field, coupled with dynamic fluctuations of the channel structure.
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