Abstract
We have recently developed a novel computational methodology (termed RSF for Real-Space Fluctuations) to quantify the bending rigidity and tilt modulus of lipid membranes from real-space analysis of fluctuations in the tilt and splay degrees of freedom as sampled in molecular dynamics (MD) simulations. In this article, we present a comprehensive study that combines results from the application of the RSF method to a wide range of lipid bilayer systems that encompass membranes of different fluidities and sizes, including lipids with saturated and unsaturated lipid tails, single and multi-component lipid systems, as well as non-standard lipids such as the four-tailed cardiolipin. By comparing the material properties calculated with the RSF method to those obtained from experimental data and from other computational methodologies, we rigorously demonstrate the validity of our approach and show its robustness. This should allow for future applications of even more complex lipidic assemblies, whose material properties are not tractable by other computational techniques. In addition, we discuss the relationship between different definitions of the tilt modulus appearing in current literature to address some important unresolved discrepancies in the field.
Original language | American English |
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Pages (from-to) | 16806-16818 |
Number of pages | 13 |
Journal | Physical Chemistry Chemical Physics |
Volume | 19 |
Issue number | 25 |
DOIs | |
State | Published - 2017 |
Bibliographical note
Funding Information:G. K. is supported by HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsaud Institute of Computational Biomedicine at Weill Medical College of Cornell University. MD is supported by NIH grant PO1DA012408. The Fritz Haber Research Center is supported by the Minerva Foundation, Munich, Germany. This work used the Extreme Science and Engineering Discovery Environment (XSEDE, accounts TG-MCB150040 and TG-MCB130010), which is supported by National Science Foundation grant number ACI-1053575. Some of the simulations and computational analysis have been carried out using computational resources of the David A. Cofrin Center for Biomedical Information in the HRH Prince Alwaleed Bin Talal Bin Abdulaziz Alsaud Institute for Computational Biomedicine at Weill Cornell Medical College.
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