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Hydrogen bond donors and acceptors are generally depolarized in α‐helices as revealed by a molecular tailoring approach

Hydrogen‐bond (H‐bond) interaction energies in α‐helices of short alanine peptides were systematically examined by precise density functional theory calculations, followed by a molecular tailoring approach. The contribution of each H‐bond interaction in α‐helices was estimated in detail from the ent...

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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Kondo, Hiroko X., Kusaka, Ayumi, Kitakawa, Colin K., Onari, Jinta, Yamanaka, Shusuke, Nakamura, Haruki, Takano, Yu
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley & Sons, Inc. 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6767508/
https://ncbi.nlm.nih.gov/pubmed/31099907
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25859
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