General Reaction Table information
Name Description
Mg(2+)_ligand Mg(2+) biological ligand binding energies

Mg(2+) ligand binding reactions
PCM COSMO
Label Mg(2+) ΔE ΔH -TΔS ΔG ΔΔG(sol) ΔG(aq) ΔΔG(sol) ΔG(aq)
a P(O)(O)(OCH3)(OCH3)(-) -199.99 -200.06 3.00 -197.06 190.50 -6.56 193.47 -3.59
171.29 170.79 -2.03 168.76 -157.47 11.29 -161.17 7.59
b P(O)(OH)(OCH3)(OCH3) -28.70 -29.28 0.97 -28.30 33.03 4.72 32.31 4.00
-0.52 -0.36 0.38 0.02 -3.69 -3.67 -2.62 -2.60
c P(O)(OH)(-O-CH2CH2-O-) -29.22 -29.64 1.35 -28.29 29.34 1.05 29.69 1.40
-168.77 -168.50 2.47 -166.03 159.34 -6.68 162.24 -3.79
d P(O)(O)(-O-CH2CH2-O-)(-) -197.99 -198.14 3.83 -194.31 188.68 -5.63 191.93 -2.39
175.42 174.86 -2.44 172.43 -164.89 7.54 -168.39 4.03
e P(O)(OH)(OH)(OH) -22.57 -23.27 1.39 -21.89 23.80 1.91 23.53 1.65
-173.48 -173.30 1.10 -172.20 164.05 -8.15 167.05 -5.15
f P(O)(O)(OH)(OH)(-) -196.05 -196.57 2.49 -194.09 187.85 -6.24 190.59 -3.50

Path1

binding to phosphates
PCM COSMO
Label Mg(2+) ΔE ΔH -TΔS ΔG ΔΔG(sol) ΔG(aq) ΔΔG(sol) ΔG(aq)
a P(O)(OH)(-O-CH2CH2-O-)(OCH3)(-) -205.11 -204.52 4.14 -200.38 193.42 -6.96 197.54 -2.84
-190.61 -190.13 1.64 -188.49 189.32 0.83 196.11 7.62
b P(O)(O)(-O-CH2CH2-O-)(OCH3) -395.72 -394.65 5.78 -388.87 382.74 -6.13 393.64 4.78

Path2

binding to phosphoranes
PCM COSMO
Label Mg(2+) ΔE ΔH -TΔS ΔG ΔΔG(sol) ΔG(aq) ΔΔG(sol) ΔG(aq)
a CH3COOH -12.94 -13.51 1.35 -12.16 18.35 6.19 17.75 5.59
-190.85 -191.30 0.91 -190.39 178.41 -11.98 183.93 -6.46
b CH3COO(-) -203.79 -204.82 2.26 -202.55 196.76 -5.79 201.68 -0.87
-14.88 -12.37 -1.71 -14.09 12.43 -1.66 14.79 0.70
c OCH3(-) -218.67 -217.19 0.55 -216.64 209.18 -7.46 216.47 -0.17
-11.02 -12.87 -0.87 -13.74 16.76 3.02 20.16 6.42
d OH(-) -229.68 -230.06 -0.32 -230.38 225.94 -4.43 236.63 6.25

Path3

binding to other biological ligands
Ligand binding to hydrated Mg(2+): Mg(HOH)6(2+) + ligand ---> Mg(HOH)5:ligand + HOH
Mayaan, E.; Range, K.; York, D. M. J. Biol. Inorg. Chem. 2004, in press.