Coarse-Grain Simulations of Membrane-Adsorbed Helical Peptides.
Methods Mol Biol
; 2405: 137-150, 2022.
Article
en En
| MEDLINE
| ID: mdl-35298812
ABSTRACT
The amphipathic α-helix is a common motif for peptide adsorption to membranes. Many physiologically relevant events involving membrane-adsorbed peptides occur over time and size scales readily accessible to coarse-grain molecular dynamics simulations. This methodological suitability, however, comes with a number of pitfalls. Here, I exemplify a multi-step adsorption equilibration procedure on the antimicrobial peptide Magainin 2. It involves careful control of peptide freedom to promote optimal membrane adsorption before other interactions are allowed. This shortens preparation times prior to production simulations while avoiding divergence into unrealistic or artifactual configurations.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Péptidos
/
Membrana Dobles de Lípidos
Idioma:
En
Revista:
Methods Mol Biol
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2022
Tipo del documento:
Article
País de afiliación:
Portugal