Multiscale modeling of lipids and lipid bilayers Export

@article{citeulike:2300350, abstract = {A multiscale modeling approach is applied for simulations of lipids and lipid assemblies on mesoscale. First, molecular dynamics simulation of initially disordered system of lipid molecules in water within all-atomic model was carried out. On the next stage, structural data obtained from the molecular dynamics (MD) simulation were used to build a coarse-grained (ten sites) lipid model, with effective interaction potentials computed by the inverse Monte Carlo method. Finally, several simulations of the coarse-grained model on longer length- and time-scale were performed, both within Monte Carlo and molecular dynamics simulations: a periodical sample of lipid molecules ordered in bilayer, a free sheet of such bilayer without periodic boundary conditions, formation of vesicle from a plain membrane, process of self-assembly of lipids randomly dispersed in volume. It was shown that the coarse-grained model, developed exclusively from all-atomic simulation data, reproduces well all the basic features of lipids in water solution.}, author = {Lyubartsev, Alexander}, citeulike-article-id = {2300350}, citeulike-linkout-0 = {http://dx.doi.org/10.1007/s00249-005-0005-y}, citeulike-linkout-1 = {http://www.springerlink.com/content/p23x400m16707153}, day = {19}, doi = {10.1007/s00249-005-0005-y}, journal = {European Biophysics Journal}, keywords = {coarse-grain, multiscale}, month = {December}, number = {1}, pages = {53--61}, posted-at = {2009-01-04 23:43:08}, priority = {2}, title = {Multiscale modeling of lipids and lipid bilayers}, url = {http://dx.doi.org/10.1007/s00249-005-0005-y}, volume = {35}, year = {2005} }

TY - JOUR ID - citeulike:2300350 L3 - citeulike-article-id:2300350 N2 - A multiscale modeling approach is applied for simulations of lipids and lipid assemblies on mesoscale. First, molecular dynamics simulation of initially disordered system of lipid molecules in water within all-atomic model was carried out. On the next stage, structural data obtained from the molecular dynamics (MD) simulation were used to build a coarse-grained (ten sites) lipid model, with effective interaction potentials computed by the inverse Monte Carlo method. Finally, several simulations of the coarse-grained model on longer length- and time-scale were performed, both within Monte Carlo and molecular dynamics simulations: a periodical sample of lipid molecules ordered in bilayer, a free sheet of such bilayer without periodic boundary conditions, formation of vesicle from a plain membrane, process of self-assembly of lipids randomly dispersed in volume. It was shown that the coarse-grained model, developed exclusively from all-atomic simulation data, reproduces well all the basic features of lipids in water solution. IS - 1 JF - European Biophysics Journal EP - 61 TI - Multiscale modeling of lipids and lipid bilayers VL - 35 SP - 53 KW - coarse-grain KW - multiscale AU - Lyubartsev, Alexander PY - 2005/12/19/ UR - http://dx.doi.org/10.1007/s00249-005-0005-y ER -