Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids
Energies of different conformers of 22 amino acid molecules and their protonated and deprotonated species were calculated by some density functional theory (DFT; SVWN, B3LYP, B3PW91, MPWB1K, BHandHLYP) and wave function theory (WFT; HF, MP2) methods with the 6-311++G(d,p) basis set to obtain the rel...
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Détails bibliographiques
| Publié dans: | Journal of computational chemistry. - 1984. - 30(2009), 4 vom: 15. März, Seite 589-600
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| Auteur principal: |
Yu, Wenbo
(Auteur) |
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| Autres auteurs: |
Liang, Lei,
Lin, Zijing,
Ling, Sanliang,
Haranczyk, Maciej,
Gutowski, Maciej |
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| Format: | Article en ligne
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| Langue: | English |
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| Publié: |
2009
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| Accès à la collection: | Journal of computational chemistry
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| Sujets: | Comparative Study
Journal Article
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.
Amino Acids |
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