Protocols for All-Atom Reconstruction and High-Resolution Refinement of Protein-Peptide Complex Structures.
Methods Mol Biol
; 2165: 273-287, 2020.
Article
em En
| MEDLINE
| ID: mdl-32621231
ABSTRACT
Structural characterizations of protein-peptide complexes may require further improvements. These may include reconstruction of missing atoms and/or structure optimization leading to higher accuracy models. In this work, we describe a workflow that generates accurate structural models of peptide-protein complexes starting from protein-peptide models in C-alpha representation generated using CABS-dock molecular docking. First, protein-peptide models are reconstructed from their C-alpha traces to all-atom representation using MODELLER. Next, they are refined using Rosetta FlexPepDock. The described workflow allows for reliable all-atom reconstruction of CABS-dock models and their further improvement to high-resolution models.
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MEDLINE
Assunto principal:
Peptídeos
/
Conformação Proteica
/
Simulação de Acoplamento Molecular
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article