CH/pi interactions involving aromatic amino acids : refinement of the CHARMM tryptophan force field
High-level ab initio calculations have been carried out to study weak CH/pi interactions and as a check of the CHARMM force field for aromatic amino acids. Comparisons with published data indicate that the MP2/cc-pVTZ level of theory is suitable for calculations of CH/pi interaction, including the T...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 26(2005), 14 vom: 15. Nov., Seite 1452-63 |
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| Format: | Aufsatz |
| Sprache: | English |
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2005
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, N.I.H., Extramural Research Support, U.S. Gov't, P.H.S. Alkenes Amino Acids, Aromatic Benzene Derivatives Tryptophan 8DUH1N11BX |