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Sampling the multiple folding mechanisms of Trp-cage in explicit solvent

We investigate the kinetic pathways of folding and unfolding of the designed miniprotein Trp- cage in explicit solvent. Straightforward molecular dynamics and replica exchange methods both have severe convergence problems, whereas transition path sampling allows us to sample unbiased dynamical pathw...

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Autori principali: Juraszek, J., Bolhuis, P. G.
Natura: Artigo
Lingua:Inglês
Pubblicazione: National Academy of Sciences 2006
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC1595309/
https://ncbi.nlm.nih.gov/pubmed/17035504
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0606692103
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