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Density Functional Theory (DFT) study of β-Hairpins in Antiparallel β-Sheets, A New Classification Based upon H-bond Topology
We present a new classification of β-turns specific to antiparallel β-sheets based upon the topology of H-bond formation. This classification results from ONIOM calculations using B3LYP/D95** DFT and AM1 semiempirical calculations as the high and low levels respectively. We chose acetyl(Ala)(6)NH(2)...
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| Autori principali: | , , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2012
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3509205/ https://ncbi.nlm.nih.gov/pubmed/22731966 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi3006785 |
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