Structural Behavior of the Peptaibol Harzianin HK VI in a DMPC Bilayer: Insights from MD Simulations.
Biophys J
; 112(12): 2602-2614, 2017 Jun 20.
Article
em En
| MEDLINE
| ID: mdl-28636916
ABSTRACT
Microsecond molecular dynamics simulations of harzianin HK VI (HZ) interacting with a dimyristoylphosphatidylcholine bilayer were performed at the condition of low peptide-to-lipid ratio. Two orientations of HZ molecule in the bilayer were found and characterized. In the orientation perpendicular to the bilayer surface, HZ induces a local thinning of the bilayer. When inserted into the bilayer parallel to its surface, HZ is located nearly completely within the hydrophobic region of the bilayer. A combination of solid-state NMR and circular dichroism experiments found the latter orientation to be dominant. An extended sampling simulation provided qualitative results and showed the same orientation to be a global minimum of free energy. The secondary structure of HZ was characterized, and it was found to be located in the 310-helical family. The specific challenges of computer simulation of nonpolar peptides are discussed briefly.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Proteínas Fúngicas
/
Dimiristoilfosfatidilcolina
/
Peptaibols
/
Bicamadas Lipídicas
Tipo de estudo:
Qualitative_research
Idioma:
En
Revista:
Biophys J
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
Alemanha