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Force-Field Dependence of Chignolin Folding and Misfolding: Comparison with Experiment and Redesign

We study the folding of the designed hairpin chignolin, using simulations with four different force fields. Interestingly, we find a misfolded, out-of-register, structure comprising 20–50% of the ordered structures with three force fields, but not with a fourth. A defining feature of the misfold is...

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Autori principali: Kührová, Petra, De Simone, Alfonso, Otyepka, Michal, Best, Robert B.
Natura: Artigo
Lingua:Inglês
Pubblicazione: The Biophysical Society 2012
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3328722/
https://ncbi.nlm.nih.gov/pubmed/22768946
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2012.03.024
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