Table 1.

Description of model systems and simulation times

State*	Heme a	Heme a3	Copper	Tyrosine†	Time‡
PM	Fe[III]	Fe[IV]=O2-	CuB[II]-OH−	TyrO*	∼60
PM'	Fe[II]	Fe[IV]=O2-	CuB[II]-OH−	TyrO*	∼65
PR	Fe[III]	Fe[IV]=O2-	CuB[II]-OH−	TyrO−	∼65
F	Fe[III]	Fe[IV]=O2-	CuB[II]-OH2	TyrO−	∼31
F'	Fe[II]	Fe[IV]=O2-	CuB[II]-OH2	TyrO−	∼30
FR	Fe[III]	Fe[III]-OH−	CuB[II]-OH−	TyrO−	∼30
FH'	Fe[II]	Fe[IV]=O2-	CuB[II]	TyrO−	∼70
FH,R	Fe[III]	Fe[IV]=O2-	CuB[I]	TyrO−	∼70
F'C	Fe[II]	Fe[IV]=O2-	CuB[II]-OH−	TyrOH	∼30
PM'	Fe[II]	Fe[IV]=O2-	CuB[II]-OH−	TyrO*	∼30§
PR	Fe[III]	Fe[IV]=O2-	CuB[II]-OH−	TyrO−	∼30¶

^*Redox state.

^†Cross-linked tyrosine Y244.

^‡Simulation time, ns.

^§Preformed CHEM configuration (as in Fig. 2).

^¶Preformed PUMP configuration (as in Fig. 2).