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• W2771983896 abstract "Quantum calculations have been used to optimize the structure of a 904 atom section of the Kv1.2 voltage sensing domain, with 24 water molecules added, starting from X-ray coordinates (pdb:3Lut), using HF/6-31G∗ for structure optimization, and B3LYP/6-31G∗∗ for energy. The calculations show how protons may traverse the section, and become the gating current. Proton transfer within a triad of Y266, R297, and E283 is a key proton transfer. We have determined the potential at which a proton switches from Y266 to R297; the R297-E283 salt bridge is not ionized; non-ionized salt bridges are not surprising (e.g., Liao and Green Comput.Theor.Chem (2011), 963, 207); the switching potential, approximately −15 mV across the membrane, is close to the potential at which these channels open. With the S4 segment free to move, and a −107 Vm−1 field applied (equivalent membrane potential: V≈-70 mV), the segment backbone moves <2 Å, and not always in the intracellular direction. Five cases with S4 free to move against the remainder of the VSD have been calculated, plus 24 cases with S4 end atoms frozen; these not only produce slightly better results by comparison with the X-ray structures, but arginine-phosphate complexing makes it likely to be more realistic physically; free/fixed differences are small. The Y266-R283 proton transfer should contribute about 0.5-0.6 charges to the gating current, so that several additional transfers would be needed to account for the complete gating current. Charges on the atoms are found not to be near integer values. The contributions of the quantum terms, tens of kT, are significant. See the accompanying abstract for extension to the critical hydrophobic region near the conserved F233." @default.
• W2771983896 created "2017-12-22" @default.
• W2771983896 creator A5041837037 @default.
• W2771983896 creator A5065179463 @default.
• W2771983896 date "2018-02-01" @default.
• W2771983896 modified "2023-09-26" @default.
• W2771983896 title "Quantum Calculations on a Voltage Sensing Domain of KV1.2: H+ Transfer and Gating Current" @default.
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• W2771983896 doi "https://doi.org/10.1016/j.bpj.2017.11.2615" @default.
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