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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: Roy, Dipankar, Pohl, Gabor, Ali-Torres, Jorge, Marianski, Mateusz, Dannenberg, J. J.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2012
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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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