Solvation effects on alanine dipeptide : A MP2/cc-pVTZ//MP2/6-31G** study of (Phi, Psi) energy maps and conformers in the gas phase, ether, and water
The effects of solvation on the conformations and energies of alanine dipeptide (AD) have been studied by ab initio calculations up to MP2/cc-pVTZ//MP2/6-31G**, utilizing the polarizable continuum model (PCM) to mimic solvation effects. The energy surfaces in the gas phase, ether, and water bear sim...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 14 vom: 15. Nov., Seite 1699-716 |
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| Format: | Aufsatz |
| Sprache: | English |
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2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, P.H.S. Dipeptides Ethers Solutions Water 059QF0KO0R alanylalanine 2867-20-1 mehr... |