Computer simulation studies of self-assembling macromolecules

Shinoda, Wataru; DeVane, Russell; Klein, Michael L.

doi:10.1016/j.sbi.2012.01.011

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Computer simulation studies of self-assembling macromolecules

Shinoda, Wataru·DeVane, Russell·Klein, Michael L.

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Abstract

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.

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Shinoda, Wataru, DeVane, Russell, Klein, Michael L.. 2012-04-01. Computer simulation studies of self-assembling macromolecules. https://doi.org/10.1016/j.sbi.2012.01.011

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