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Table II.

The variation of ΔΔG as a function of a toy model ligand composition

No. of carbonyls No. of water molecules No. of carboxylates ΔΔG 
   (kcal/mol) 
6.2 (3.9) 
4.9 (3.5) 
4.0 (3.1) 
3.2 (2.6) 
2.5 (2.3) 
3.6 (1.9) 
3.2 (1.7) 
2.5 (1.4) 
2.1 (−0.5) 
1.7 (−0.9) 
1.4 (−1.6) 
0.3 (−2.0) 
−0.6 (−2.3) 
No. of carbonyls No. of water molecules No. of carboxylates ΔΔG 
   (kcal/mol) 
6.2 (3.9) 
4.9 (3.5) 
4.0 (3.1) 
3.2 (2.6) 
2.5 (2.3) 
3.6 (1.9) 
3.2 (1.7) 
2.5 (1.4) 
2.1 (−0.5) 
1.7 (−0.9) 
1.4 (−1.6) 
0.3 (−2.0) 
−0.6 (−2.3) 

The numbers between parentheses are for the AMBER force field. The difference in hydration free energy between Na+ and K+ is 18.4 kcal/mol for the CHARMM force field and 17.7 kcal/mol for the AMBER force field. The CHARMM force field cation Lennard-Jones parameters Emin and Rmin/2 were −0.0469, 1.40375, and −0.087, 1.76375, for sodium and potassium, respectively; pair-specific Lennard-Jones parameters for the ion–carbonyl interactions used for potassium and sodium were −0.1021763, 3.64275, and −0.07502, 3.2975, respectively (units are kcal/mol for Emin and Å for Rmin).

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