Published December 15, 2021
| Version v3
Journal article
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Differential interactions of resting, activated, and 2 desensitized states of the α7 nicotinic acetylcholine receptor with lipidic modulators
- 1. Stockholm University
- 2. University of Texas Southwestern Medical Center
Description
Molecular dynamics simulations of the alpha-7 nicotinic receptor, both atomistic (ion permeation free energy calculation) and coarse-grained (lipid and drug binding).
Notes
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.
The files strided.pdb and strided.xtc (with water removed) represent the trajectory of protein 7KOX under a 200 mV electric potential.
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analysis.zip
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