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Article . 2021
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Differential interactions of closed, open, and desensitized states of the α7 nicotinic acetylcholine receptor with lipidic modulators

Authors: Zhuang, Yuxuan; Howard, Rebecca; Lindahl, Erik;

Differential interactions of closed, open, and desensitized states of the α7 nicotinic acetylcholine receptor with lipidic modulators

Abstract

Two amino residues were incorrectly assigned in the original PDB file. N35 should be S35; P111 should be S111. However, given they are neither inside the TMD region---affecting the lipid binding---nor facing toward to pore---affecting the ion permeation, the results in this manuscript remain intact. Control experiments have been performed.

Molecular dynamics simulations of the alpha-7 nicotinic receptor, both atomistic (ion permeation free energy calculation) and coarse-grained (lipid and drug binding).

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Keywords

AWH enhanced sampling, molecular dynamic simulation, pentameric ligand gated ion channel, alpha-7 nicotinic receptor, nicotinic receptor, coarse-grained simulation

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