Abstract
The assumptions that underlie empirical force field models based on fixed molecular charge densities become questionable in the strongly heterogeneous electrostatic environment of bilayer membranes. Membranes contain regions that are polar (bulk water) highly charged (zwitterionic lipid head groups) and decidedly non-polar (hydrocarbon core). Using a recently developed polarizable Drude oscillator force field for lipids and water we present a study that illustrates the significant role played by electronic polarization effects in the electrostatic modeling of a phospholipid membrane. Specifically, we show that the inclusion of such many-body polarization effects can bring macroscopic electrostatic properties into quantitative precision with experimental observation.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
