| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395025 | Computational and Theoretical Chemistry | 2011 | 9 Pages |
Abstract
⺠Thorough conformational search for glutamic acid and related ions. ⺠Important new conformations of neutral and deprotonated glutamic acids are found. ⺠Protonation and deprotonation energetics examined by various computational methods. ⺠The best agreement with the experiments is obtained by the BHandHLYP method. ⺠The MP2 method underestimates the proton detachment energy of glutamic acid.
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Authors
Lingbiao Meng, Zijing Lin,