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Combination of Markov State Models and Kinetic Networks for the Analysis of Molecular Dynamics Simulations of Peptide Folding

[Image: see text] Atomistic molecular dynamics simulations of the TZ1 beta-hairpin peptide have been carried out using an implicit model for the solvent. The trajectories have been analyzed using a Markov state model defined on the projections along two significant observables and a kinetic network...

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Autori principali: Radford, Isolde H., Fersht, Alan R., Settanni, Giovanni
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Chemical Society 2011
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3106446/
https://ncbi.nlm.nih.gov/pubmed/21553833
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp112158w
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