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- W2025830057 abstract "The first and solely available crystal structure of the extracellular domain of the nicotinic acetylcholine receptor (nAChR) was published in 2007 (Dellisanti et al. 2007). The intriguing finding of the paper was the existence of a hydration pocket inside the beta sandwich core of the nAChR. A well-ordered water molecule bonded by two hydrophilic residues, Thr52 and Ser126, was found. Based on the patch-clamp experiments of the wild-type and mutant receptors and the fact that the nonchannel homolog acetylcholine binding protein (AChBP) has bulky hydrophobic residues at these positions, authors assumed that hydration pocket might be a key element required for the receptor function as a ligand-gated ion channel. Although this assumption seems quite reasonable, computer simulation is required to provide the energetics of conformational changes. The application of brute force MD simulations to the study of the above problem and other aspects of the action of nAChRs is problematic. This reflects the fact that the time scale for the gating transition is beyond the range of current computational capability. For example, nanoseconds-long MD simulations performed earlier (Law et al. 2005, Cheng et al. 2007) sample only the local conformational space of the initial channel's state. Thus we explored the origin of the hydrophilic/hydrophobic substitution effect by formulation this problem in terms of the relevant free energy changes and applying a proper thermodynamic cycle plus free energy perturbation calculations. Exploring the effect of the Thr52Val in both the open and closes states of nAChR appeared to provide an interesting microscopic insight on the operation of this system and highlighted the importance of using the proper computational strategies in studying biophysical problems." @default.
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- W2025830057 date "2010-01-01" @default.
- W2025830057 modified "2023-09-30" @default.
- W2025830057 title "The Effect of a Hydration Pocket on the Function Of nAChR Studied by Computational Approach" @default.
- W2025830057 doi "https://doi.org/10.1016/j.bpj.2009.12.721" @default.
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