CHARMM all-atom additive force field for sphingomyelin: elucidation of hydrogen bonding and of positive curvature.

ABSTRACT: The C36 CHARMM lipid force field has been extended to include sphingolipids, via a combination of high-level quantum mechanical calculations on small molecule fragments, and validation by extensive molecular dynamics simulations on N-palmitoyl and N-stearoyl sphingomyelin. NMR data on these two molecules from several studies in bilayers and micelles played a strong role in the development and testing of the force field parameters. Most previous force fields for sphingomyelins were developed before the availability of the detailed NMR data and relied on x-ray diffraction of bilayers alone for the validation; these are shown to be too dense in the bilayer plane based on published chain order parameter data from simulations and experiments. The present simulations reveal O-H:::O-P intralipid

SUBMITTER: Venable RM 

PROVIDER: S-EPMC4119286 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature