Spontaneous Curvatures of Lipid/Peptide Mixtures from Simulation

Richard Pastor (National Heart Lung Blood Institute, National Institutes of Health)

Theory, techniques, and practical results from molecular dynamics (MD) simulations regarding the spontaneous curvature (c0) of pure lipids and peptide/lipid mixtures will be presented. These include: a demonstration that c0 of DOPE is the same in both the inverse hexagonal and lamellar phases (1), and the necessary detour required to evaluate the pressure in the inside of a droplet (2); that c0 of pure palmitoyl sphingomyelin (PSM) bilayers is positive, in contrast to most neutral two-tailed lipids (3), and that curvatures of mixtures of DOPE/SM bilayers are not additive; that positive curvature induction by the amphipathic helix from ArfGAP1 in DOPE bilayers is twice that predicted from continuum elastic models because of explicit hydrogen bonding interactions (4); and that the antimicrobial peptides piscidin 1 and piscidin 3 can induce either positive or negative curvature in bilayers, depending on the lipid (5,6). A comparison of bending constants from MD simulation and experiment will also be presented.

References 1. Bending free energy from simulation: Correspondence of planar and inverse hexagonal lipid phases. Alexander J. Sodt and Richard W. Pastor, Biophysical Journal, 104, 2202-2211 (2013). 2. The Tension of a Curved Surface from Simulation, Alexander J. Sodt and Richard W. Pastor, J. Chem. Phys., 137, 243101-234113 (2012). 3. CHARMM All-Atom Additive Force Field for Sphingomyelin: Elucidation of Hydrogen Bonding and of Positive Curvature, Richard M. Venable,Alexander J. Sodt, Brent Rogaski,Huan Rui, Elizabeth Hatcher, Alexander D. MacKerell, Jr., Richard W. Pastor, and Jeffery B. Klauda, Biophysical Journal, 107, 134-145 (2014). 4. Molecular Modeling of Lipid Membrane Curvature Induction by a Peptide: More than Simply Shape, Alexander J. Sodt and Richard W. Pastor, Biophysical Journal, 106, 1958-1969 (2014). 5. High-Resolution Structures and Orientations of Antimicrobial Peptides Piscidin 1 and Piscidin 3 in Fluid Bilayers Reveal Tilting, Kinking, and Bilayer Immersion, B. Scott Perrin Jr., Ye Tian, Riqiang Fu, Christopher V. Grant, Eduard Y. Chekmenev, William E. Wieczorek, Alexander E. Dao, Robert M. Hayden, Caitlin M. Burzynski, Richard M. Venable, Mukesh Sharma, Stanley J. Opella, Richard W. Pastor, and Myriam L. Cotten, J. Am. Chem. Soc 136, 3321-3712 (2014). 6. The Curvature Induction of Surface-Bound Antimicrobial Peptides Piscidin 1 and Piscidin 3 Varies with Lipid Chain Length, B. Scott Perrin Jr., Alexander J. Sodt, Myriam Cotten, and Richard W. Pastor, J. Mem. Biol, submitted.

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