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Determination of effective potentials for the stretching of C(α) ⋯ C(α) virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine

The potentials of mean force (PMF’s) for the deformation of the C(α) ⋯ C(α) virtual bonds in polypeptide chains were determined from the diabatic energy surfaces of N-methylacetamide (modeling regular peptide groups) and N-acetylpyrrolidine (modeling the peptide groups preceding proline), calculated...

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Detalhes bibliográficos
Main Authors: Sieradzan, Adam K., Scheraga, Harold A., Liwo, Adam
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3475191/
https://ncbi.nlm.nih.gov/pubmed/23087598
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct2008439
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