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Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations
In this work we analyze the effect of the inclusion of an empirical dispersion term to standard DFT (DFT-D) in the prediction of the conformational energy of the alanine dipeptide (Ala2) and in assessing the relative stabilities of short polyala-nine peptides in helical conformations, i.e., α and 3(...
Gardado en:
| Publicado en: | Can J Chem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2013
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4239032/ https://ncbi.nlm.nih.gov/pubmed/25418993 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1139/cjc-2012-0542 |
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