Computer simulations of lipid regulation by molecular semigrand canonical ensembles.
Biophys J
; 120(12): 2370-2373, 2021 06 15.
Article
en En
| MEDLINE
| ID: mdl-33940023
ABSTRACT
The plasma membrane is the interface between cells and exterior media. Although its existence has been known for a long time, organization of its constituent lipids remain a challenge. Recently, we have proposed that lipid populations may be controlled by chemical potentials of different lipid species, resulting in semigrand canonical thermodynamic ensembles. However, the currently available molecular dynamics software packages do not facilitate the control of chemical potentials at the molecular level. Here, we propose a variation of existing algorithms that efficiently characterizes and controls the chemical nature of each lipid. Additionally, we allow coupling with collective variables and show that it can be used to dynamically create asymmetric membranes. This algorithm is openly available as a plugin for the HOOMD-Blue molecular dynamics engine.
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Simulación de Dinámica Molecular
/
Membrana Dobles de Lípidos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Biophys J
Año:
2021
Tipo del documento:
Article