Table 3 Energy components (kJ/mol).
From: QM/MM study of the reaction mechanism of sulfite oxidase
MPT | \({{\boldsymbol{E}}}_{{\bf{QM}}/{\bf{MM}}}^{{\bf{TPSS}}/{\bf{SVP}}}\) | E DFT | \({{\boldsymbol{E}}}_{{\bf{bigQM}}}^{{\bf{TPSS}}/{\bf{SVP}}}\) | E disp | E MM | \({{\boldsymbol{E}}}_{{\bf{bigQM}},{\bf{tot}}}^{{\bf{TPSS}}/{\bf{SVP}}}\) | \({{\boldsymbol{E}}}_{{\bf{QTCP}}}^{{\bf{TPSS}}/{\bf{SVP}}}\) | E tot | |
|---|---|---|---|---|---|---|---|---|---|
MPD | R | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
TS1 | 56.8 | −26.1 | 60.9 | −1.8 | −4.5 | 54.6 | 77.0 | 48.8 | |
IM | 25.0 | −82.8 | 21.2 | −2.4 | −3.0 | 15.8 | 46.3 | −45.8 | |
TS2 | 49.3 | −97.7 | 50.3 | 2.8 | 2.3 | 55.4 | 56.9 | −34.7 | |
P | 45.4 | −96.6 | 41.9 | 3.9 | 0.8 | 46.6 | 43.7 | −51.7 | |
MPH | R | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
TS1 | 39.3 | −8.9 | 43.6 | −2.0 | −5.2 | 36.4 | 46.1 | 34.3 | |
IM | −3.6 | −79.6 | 0.8 | 0.3 | −4.2 | −3.1 | 2.8 | −76.3 | |
TS2 | 52.5 | −98.8 | 51.4 | 2.0 | −2.2 | 51.3 | 15.4 | −84.6 | |
P | 47.1 | −97.0 | 41.0 | 4.2 | 0.4 | 45.6 | 27.5 | −71.1 | |
MPO | R | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
TS1 | 35.6 | −10.0 | 36.6 | −3.0 | −4.0 | 29.6 | 42.9 | 26.9 | |
IM | −9.6 | −79.0 | −7.4 | −2.2 | −3.1 | −12.7 | −6.4 | −85.5 | |
P | 42.1 | −96.0 | 35.3 | −2.2 | 0.5 | 33.5 | 16.9 | −87.7 |
