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. 2017 Apr 4;23(5):154. doi: 10.1007/s00894-017-3326-8

Table 8.

Heats of formation for intermediates and transition states, where the side-chain of Met192 was replaced with -CH2CH3 (kcal mol−1)

Step ΔHf Change Transition state ΔHf Change Barrier Height Change
1 0.00 1 → 2 +18.42 +0.49 18.42 +0.49
2 +2.48 +5.02 2 → 3 +20.35 +2.77 17.87 −2.25
3 −1.19 +3.64 1 → 3 +39.40 +3.54 39.40 +3.54
4 +5.59 +1.30 4 → 5 +14.39 +0.41 8.79 −0.89
5 +1.59 −3.01 5 → 6 +24.35 +3.99 22.76 +7.00
6 −2.51 +3.19

† ΔHf relative to that of step 1.

‡Changes are relative to the un-mutated system