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Comparison between experimental33 and computed hydration free changes associated with ammonium ion and lysine methylation. All energies are in kT, with T=298 K.
| Ammonium ion | Lysine side chain | |||
|---|---|---|---|---|
| Expt. | PCM | PCM | ParSE | |
| Me0 → Me1 | 14.7 | 15.9 | 11.3 | 11.2 |
| Me0 → Me2 | 28.0 | 28.6 | 20.4 | 20.3 |
| Me0 → Me3 | 40.5 | 39.4 | 25.6 | 25.8 |
| Me1 → Me2 | 13.3 | 12.7 | 9.1 | 9.1 |
| Me2 → Me3 | 12.5 | 10.8 | 5.2 | 5.5 |
