Determination of biomembrane bending moduli in fully atomistic simulations.
J Am Chem Soc
; 136(39): 13582-5, 2014 Oct 01.
Article
em En
| MEDLINE
| ID: mdl-25202918
ABSTRACT
The bilayer bending modulus (Kc) is one of the most important physical constants characterizing lipid membranes, but precisely measuring it is a challenge, both experimentally and computationally. Experimental measurements on chemically identical bilayers often differ depending upon the techniques employed, and robust simulation results have previously been limited to coarse-grained models (at varying levels of resolution). This Communication demonstrates the extraction of Kc from fully atomistic molecular dynamics simulations for three different single-component lipid bilayers (DPPC, DOPC, and DOPE). The results agree quantitatively with experiments that measure thermal shape fluctuations in giant unilamellar vesicles. Lipid tilt, twist, and compression moduli are also reported.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Simulação de Dinâmica Molecular
/
Bicamadas Lipídicas
Idioma:
En
Ano de publicação:
2014
Tipo de documento:
Article