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FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models

We present a powerful Python library to quickly and efficiently generate realistic peptide model structures. The library makes it possible to quickly set up quantum mechanical calculations on model peptide structures. It is possible to manually specify a specific conformation of the peptide. Additio...

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Detalhes bibliográficos
Main Authors: Christensen, Anders S., Hamelryck, Thomas, Jensen, Jan H.
Formato: Artigo
Idioma:Inglês
Publicado em: PeerJ Inc. 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3961104/
https://ncbi.nlm.nih.gov/pubmed/24688855
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.7717/peerj.277
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