• Categoría: Artículo
  • Título: Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions
  • Autor (es): Alexandru Botan, Fernando Favela-Rosales
  • Revista: Journal of Physical Chemistry B
  • Volumen: 119
  • Páginas: 15075–15088
  • Formato: Enlace
  • Subido por: Fernando

Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions

Alexandru Botan, Fernando Favela-Rosales

In the present work, we simulated phosphatidylcholine (PC) lipid bilayers with 13 different atomistic models, and compared simulations with NMR experiments in terms of the highly structurally sensitive C–H bond vector order parameters. Focusing on the glycerol backbone and choline headgroups, we showed that the order parameter comparison can be used to judge the atomistic resolution structural accuracy of the models. Accurate models, in turn, allow molecular dynamics simulations to be used as an interpretation tool that translates these NMR data into a dynamic three-dimensional representation of biomolecules in biologically relevant conditions.