Abstract
We compare results of classical density functional theory (DFT) to molecular dynamics (MD) simulations of coarse-grained models of lipids in solvent. We find that the DFT captures the liquid structure of coarse-grained lipids both near surfaces and in bilayers adequately. In contrast we find that the MD simulations do not predict ordering in bilayers as is observed in low temperature DFT calculations. The mechanical properties of the fluid DFT bilayers are qualitatively similar to those of the MD bilayers; in particular the shapes of the lateral stress profiles are similar. Values of the area compressibility modulus are in reasonable agreement with previous work on coarse-grained lipids.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.