Solvent-Free Lipid Bilayer Model Using Multiscale Coarse-Graining Export

@article{citeulike:4217668, abstract = {The multiscale coarse-graining (MS-CG) approach developed in our previous work is extended here to model solvent-free lipid bilayers. The water (solvent) molecules are completely integrated out of the coarse-grained (CG) effective force field. The MS-CG potential, a sum of pairwise central terms, accurately approximates the many-body potential of mean force in the coarse-grained coordinates. It thus incorporates both energetic and entropic contributions. To improve the stability and elastic properties of the MS-CG simulated bilayer, an additional constraint was adopted: the partial virial associated with CG bilayer sites was matched to its corresponding atomistic value for each configuration of the system. The resulting solvent-free MS-CG model reproduces a liquid-state lipid bilayer with accurate structural and elastic properties. Finally, the solvent-free MS-CG model is used to simulate a very large, flat bilayer and two liposome geometries, demonstrating its greatly enhanced computational efficiency.}, author = {Izvekov, Sergei and Voth, Gregory A.}, citeulike-article-id = {4217668}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jp810440c}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jp810440c}, day = {2}, doi = {10.1021/jp810440c}, journal = {The Journal of Physical Chemistry B}, keywords = {coarse-grained, methodology, transmembrane}, month = {April}, number = {13}, pages = {4443--4455}, posted-at = {2009-07-27 11:43:15}, priority = {3}, title = {Solvent-Free Lipid Bilayer Model Using Multiscale Coarse-Graining}, url = {http://dx.doi.org/10.1021/jp810440c}, volume = {113}, year = {2009} }

TY - JOUR ID - citeulike:4217668 L3 - citeulike-article-id:4217668 N2 - The multiscale coarse-graining (MS-CG) approach developed in our previous work is extended here to model solvent-free lipid bilayers. The water (solvent) molecules are completely integrated out of the coarse-grained (CG) effective force field. The MS-CG potential, a sum of pairwise central terms, accurately approximates the many-body potential of mean force in the coarse-grained coordinates. It thus incorporates both energetic and entropic contributions. To improve the stability and elastic properties of the MS-CG simulated bilayer, an additional constraint was adopted: the partial virial associated with CG bilayer sites was matched to its corresponding atomistic value for each configuration of the system. The resulting solvent-free MS-CG model reproduces a liquid-state lipid bilayer with accurate structural and elastic properties. Finally, the solvent-free MS-CG model is used to simulate a very large, flat bilayer and two liposome geometries, demonstrating its greatly enhanced computational efficiency. IS - 13 JF - The Journal of Physical Chemistry B EP - 4455 TI - Solvent-Free Lipid Bilayer Model Using Multiscale Coarse-Graining VL - 113 SP - 4443 KW - coarse-grained KW - methodology KW - transmembrane AU - Izvekov, Sergei AU - Voth, Gregory PY - 2009/04/02/ UR - http://dx.doi.org/10.1021/jp810440c ER -