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Table 5 Values of the Gibbs free energy for each peptide and the protein OmpA simulated [22] vs calculated with Eq. 9

From: Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations

Peptide ΔG simulated [KJ/mol] ΔG calculated [KJ/mol] Relative Error [%]
1 −489.5 −541.3 10.6
2 −802.8 −889.0 10.7
3 −647.6 −681.9 5.3
4 −589.8 −681.9 15.6
5 −903.2 −454.9 49.6
6 −480.5 −553.0 15.1
7 −554.1 −530.4 4.3
8 −328.2 −360.8 9.9
9 −519.0 −519.6 0.1
10 −517.8 −725.8 40.2
11 −525.9 −601.7 14.4
12 −600.9 −667.1 11.0
13 −501.6 −564.9 12.6
14 −500.3 −372.7 25.5
15 −740.9 −715.0 3.5
16 −604.1 −435.0 28.0
17 −766.7 −863.6 12.6
18 −1295.4 −1282.8 1.0
19 −805.0 −941.9 17.0
20 −607.7 −777.1 27.9
21 −1268.0 −1427.3 12.6
OmpA −8561.7 −14821.8 73.1