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10.1063/1.4878494 http://scihub22266oqcxt.onion/10.1063/1.4878494 C4048447!4048447!24907984     free     free     free       J+Chem+Phys 2014 ; 140 (21): ä Nephropedia Template TP {{tp|p=24907984|t=2014. Using Markov state models to study self-assembly |pdf=|usr=}}{{24907984}} gab.com Text Using Markov state models to study self-assembly JO: J Chem Phys http://www.kidney.de/pget.php?&tw=1&pmid=24907984 #FOAvip Markov state models (MSMs) have been demonstrated to be a powerful method for computationally studying intramolecular processes such as protein folding and macromolecular conformational changes. In this article, we present a new approach to construct MSMs that is applicable to modeling a broad class of multi-molecular assembly reactions. Distinct structures formed during assembly are distinguished by their undirected graphs, which are defined by strong subunit interactions. Spatial inhomogeneities of free subunits are accounted for using a recently developed Gaussian-based signature. Simplifications to this state identification are also investigated. The feasibility of this approach is demonstrated on two different coarse-grained models for virus self-assembly. We find good agreement between the dynamics predicted by the MSMs and long, unbiased simulations, and that the MSMs can reduce overall simulation time by orders of magnitude. Twit Text FOAVip Using Markov state models to study self-assembly ????J Chem Phys http://www.kidney.de/pget.php?&tw=1&pmid=24907984 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=24907984 #FOAvip English Wikipedia <ref>{{Cite pmid|24907984}}</ref> Using Markov state models to study self-assembly #MMPMID24907984 Perkett MR; Hagan MF J Chem Phys 2014[Jun]; 140 (21): ä PMID24907984show ga Markov state models (MSMs) have been demonstrated to be a powerful method for computationally studying intramolecular processes such as protein folding and macromolecular conformational changes. In this article, we present a new approach to construct MSMs that is applicable to modeling a broad class of multi-molecular assembly reactions. Distinct structures formed during assembly are distinguished by their undirected graphs, which are defined by strong subunit interactions. Spatial inhomogeneities of free subunits are accounted for using a recently developed Gaussian-based signature. Simplifications to this state identification are also investigated. The feasibility of this approach is demonstrated on two different coarse-grained models for virus self-assembly. We find good agreement between the dynamics predicted by the MSMs and long, unbiased simulations, and that the MSMs can reduce overall simulation time by orders of magnitude. äUsing Markov state models to study self-assembly (epmc).pdf DeepDyve Pubget Overpricing