Table 1 |
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|
Mg-ATP complexes of different spin and energy, ΔEtot (kcal/mol), with the reference to Mg-O(1,2,3) distances, Å; in { } are the oxygens remote from the Mg. |
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|
Complex |
spin state |
ΔEtot |
r(Mg-O1) |
r(Mg-O2) |
r(Mg-O3) |
|
|
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|
[Mg(H2O)2-(O2){O1}ATP] |
(T1 unstable) |
≥ 39.6 |
≥ 1.90 |
||
|
[Mg(H2O)2-(O2){O3}ATP] |
T2 (unstable) |
≥ 39.6 |
≥ 1.90 |
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|
[Mg(H2O)2-(O2-O3)ATP] |
S3 (metastable) |
37.8 |
1.95 |
2.04 |
|
|
[Mg(H2O)4-(O2-O3)ATP] |
S4 (stable) |
34.2 |
2.07 |
2.07 |
|
|
[Mg(H2O)3-(O2){O1}ATP] |
S2 (metastable) |
21.2 |
2.02 |
2.46 |
|
|
[Mg(H2O)4-(O2-O1)ATP] |
S1 (stable) |
0.0 |
2.05 |
2.05 |
|
|
[Mg(H2O)2-(O2)ATP] |
c (unstable) |
42.4 |
1.87 |
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|
|
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|
Tulub PMC Physics B 2008 1:18 doi:10.1186/1754-0429-1-18 |
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