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

Figure 7

Torsion angle: energy maps of His-37 with fixed Trp-41 at (, ) = (−100°, +110°) in (a), (b), and (c) and maps of Trp-41 with fixed His-37 at (, ) = (+120°, +110°) in (d), (e), and (f) and (−180°, −180°) in (g), (h), and (i) for pH 8.0/closed state. Panels (a), (d), and (g) represent total energies, (b), (e), and (h) Van der Waals energies, and (c), (f), and (i) electrostatic energies. All energy maps are shown within a 5 MJ/mol range from minimum (black) to higher energies (dark grey, grey, light grey, and white).

(a) His-37

(b) His-37

(c) His-37

(d) Trp-41

(e) Trp-41

(f) Trp-41

(g) Trp-41

(h) Trp-41

(i) Trp-41