Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

Figure 4

Transmembrane part of the M2 proton channel; illustrated are the His-37 (green) and Trp-41 (blue) interactions that control the gating mechanism of the four helices in a bundle. The conformations of the Nishimura model at pH 8 of His-37 (, ) = (−177°, +172°) and Trp-41 (, ) = (−177°, −105°) are used (PDB-code: 1NYJ). The His-37 and Trp-41 conformations in this model cause strong Van der Waals contacts. (a) Bottom view. (b) Side view.

(a)

(b)