کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1979195 | 1061666 | 2012 | 12 صفحه PDF | دانلود رایگان |
Coarse-grained (CG) molecular models are now widely used to understand the structure and functionality of macromolecular self-assembling systems. In the last few years, significant efforts have been devoted to construct quantitative CG models based on data from molecular dynamics (MD) simulations with more detailed all-atom (AA) intermolecular force fields as well as experimental thermodynamic data. We review some of the recent progress pertaining to the MD simulation of self-assembling macromolecular systems, using as illustrations the application of CG models to probe surfactant and lipid self-assembly including liposome and dendrimersome formation as well as the interaction of biomembranes with nanoparticles.
► Chemically accurate coarse-grained molecular models allow quantitative simulation of macromolecular self-assembly.
► Novel free energy methods are key in characterizing the stability of self-assembled structures.
► Predictive simulation is illustrated with liposomes, polymersomes, and dendrimersomes.
► Nanoparticle assembly in liposomes is complex, depending on the thickness and curvature of the membrane.
► Membrane fusion is one of the frontiers of coarse-grained molecular simulation.
Journal: Current Opinion in Structural Biology - Volume 22, Issue 2, April 2012, Pages 175–186