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Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives

We compare the energetic and structural properties of fully optimized α-helical and antiparallel β-sheet polyalanines and the energetic differences between axial and equatorial conformations of three cyclohexane derivatives (methyl, fluoro, and chloro) as calculated using several functionals designe...

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Autors principals: Marianski, Mateusz, Asensio, Amparo, Dannenberg, J. J.
Format: Artigo
Idioma:Inglês
Publicat: American Institute of Physics 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3416875/
https://ncbi.nlm.nih.gov/pubmed/22852599
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4737517
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