A Quantitative Coarse-Grain Model for Lipid Bilayers

@article{citeulike:2289268, abstract = {Abstract: A simplified particle-based computer model for hydrated phospholipid bilayers has been developed and applied to quantitatively predict the major physical features of fluid-phase biomembranes. Compared with available coarse-grain methods, three novel aspects are introduced. First, the main electrostatic features of the system are incorporated explicitly via charges and dipoles. Second, water is accurately (yet efficiently) described, on an individual level, by the soft sticky dipole model. Third, hydrocarbon tails are modeled using the anisotropic Gay-Berne potential. Simulations are conducted by rigid-body molecular dynamics. Our technique proves 2 orders of magnitude less demanding of computational resources than traditional atomic-level methodology. Self-assembled bilayers quantitatively reproduce experimental observables such as electron density, compressibility moduli, dipole potential, lipid diffusion, and water permeability. The lateral pressure profile has been calculated, along with the elastic curvature constants of the Helfrich expression for the membrane bending energy; results are consistent with experimental estimates and atomic-level simulation data. Several of the results presented have been obtained for the first time using a coarse-grain method. Our model is also directly compatible with atomic-level force fields, allowing mixed systems to be simulated in a multiscale fashion.}, address = {School of Chemistry, University of Southampton, Southampton, SO17 1BJ United Kingdom, and Johnson \& Johnson PRD, Janssen Pharmaceutica NV, Beerse, 2340 Belgium}, author = {Orsi, M. and Haubertin, D. Y. and Sanderson, W. E. and Essex, J. W. }, citeulike-article-id = {2289268}, doi = {10.1021/jp076139e}, journal = {J. Phys. Chem. B}, keywords = {coarse-graining}, month = {January}, number = {3}, pages = {802--815}, posted-at = {2008-06-27 19:34:14}, priority = {2}, title = {A Quantitative Coarse-Grain Model for Lipid Bilayers}, url = {http://dx.doi.org/10.1021/jp076139e}, volume = {112}, year = {2008} }

TY - JOUR ID - citeulike:2289268 L3 - citeulike-article-id:2289268 TI - A Quantitative Coarse-Grain Model for Lipid Bilayers JF - J. Phys. Chem. B VL - 112 IS - 3 SP - 802 EP - 815 AD - School of Chemistry, University of Southampton, Southampton, SO17 1BJ United Kingdom, and Johnson & Johnson PRD, Janssen Pharmaceutica NV, Beerse, 2340 Belgium N2 - Abstract: A simplified particle-based computer model for hydrated phospholipid bilayers has been developed and applied to quantitatively predict the major physical features of fluid-phase biomembranes. Compared with available coarse-grain methods, three novel aspects are introduced. First, the main electrostatic features of the system are incorporated explicitly via charges and dipoles. Second, water is accurately (yet efficiently) described, on an individual level, by the soft sticky dipole model. Third, hydrocarbon tails are modeled using the anisotropic Gay-Berne potential. Simulations are conducted by rigid-body molecular dynamics. Our technique proves 2 orders of magnitude less demanding of computational resources than traditional atomic-level methodology. Self-assembled bilayers quantitatively reproduce experimental observables such as electron density, compressibility moduli, dipole potential, lipid diffusion, and water permeability. The lateral pressure profile has been calculated, along with the elastic curvature constants of the Helfrich expression for the membrane bending energy; results are consistent with experimental estimates and atomic-level simulation data. Several of the results presented have been obtained for the first time using a coarse-grain method. Our model is also directly compatible with atomic-level force fields, allowing mixed systems to be simulated in a multiscale fashion. KW - coarse-graining AU - Orsi, M AU - Haubertin, DY AU - Sanderson, WE AU - Essex, JW PY - 2008/01/24/ UR - http://dx.doi.org/10.1021/jp076139e ER -