Table 3.

C3 model systems and their simulation lengths

Model systemCuAHeme aBNC*His413Asp51Glu242Tyr244Lys319Asp364No. of replica and simulation lengths, ns
C3-I (FR)REDREDREDD (0)D (−1)P (0)P (0)P (+1)P (0)1 × 996
1 × 952
C3-II (FR)REDREDREDD (0)D (−1)P (0)P (0)P (+1)P (0)5 × 30
C3-III (FR)§REDREDREDD (0)D (−1)P (0)P (0)P (+1)P (0)5 × 15
C3-IV (FR)REDREDREDD (0)D (−1)P (0)P (0)P (+1)P (0)5 × 15
  • RED, reduced.

  • * Reduced BNC structure of Fe[II]……..Cu[I] TyrOH.

  • BNC reduced with CuA/heme a reduced.

  • Simulations started with a fully hydrated lower part of the H channel.

  • § Simulations started with a H3O+ modeled below His413.

  • Simulations started with a H3O+ modeled above His413.