Ontology highlight
ABSTRACT:
SUBMITTER: Vijayan R
PROVIDER: S-EPMC2547426 | biostudies-literature | 2008 Oct
REPOSITORIES: biostudies-literature
Biophysical journal 20080808 7
Steroid hormones are known to freely partition into lipid bilayers. As a case study, we investigated the behavior of the steroid hormone cortisone in a model lipid bilayer. First, we looked at energy barriers involved in the partitioning of a single molecule into a bilayer using umbrella sampling molecular dynamics simulations. A rather wide well of -4.5 kcal/mol was observed in the interfacial region between the lipid headgroup and tailgroup. Next, using two unconstrained molecular dynamics sim ...[more]