Effects of hydroxy-xanthones on dipalmitoylphosphatidylcholine lipid bilayers: A theoretical and experimental study

Experimental and computational studies of the effects of free DHA on a model phosphatidylcholine membrane

“…The thermodynamical properties of the DPPC vesicles with DHA derived mostly from the study of the specific volume were similar to that obtained by the authors on the basis of the temperature dependence of the zeta potential techniques (Sierra et al, 2017). Namely, in this study a decrease of the main transition temperature and an increase in the width of the phase transition, were observed.…”

“…The authors previously presented (Sierra et al, 2017) a methodology for the treatment of the data of the temperature dependence of the ZP method for determining DPPC and DPPC-DHA mixtures transition temperatures. A model function to adjust those values according to certain predefined objectives is proposed.…”

Depth Distribution of Spin-Labeled Liponitroxides within Lipid Bilayers: A Combined EPR and Molecular Dynamics Approach

“…The starting pure egg–PC model was obtained by a membrane builder tool (Charmm-GUI, ), minimized, and stabilized by a 10 ns equilibration by NPT MD simulation . The system dimensions employed were chosen on the basis of literature reports, concerning the smallest representative size that can be used to accurately reproduce the occurring intermolecular interactions in lipid bilayers. − The GROMACS 5.0.4 suite of programs was then used to perform all the simulations, by using the AMBER force field (AMBERFF99SB, treating membrane with lipid11 parameter sets) − and extending its parameterization to provide the accurate description of large and flexible nitroxide free radicals; for this purpose, new atom types have been included, fitted on the basis of geometries, vibrational frequencies, and potential energy surfaces computed at the density functional theory level using B3LYP/6-311G** (Gaussian 09, Revision D.01) ,− and integrated into the FF parameters.…”