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