Markov State Models and tICA Reveal a Nonnative Folding Nucleus in Simulations of NuG2

After reanalyzing simulations of NuG2—a designed mutant of protein G—generated by Lindorff-Larsen et al. with time structure-based independent components analysis and Markov state models as well as performing 1.5 ms of additional sampling on Folding@home, we found an intermediate with a register-shi...

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Bibliographic Details
Published in:Biophys J
Main Authors: Schwantes, Christian R., Shukla, Diwakar, Pande, Vijay S.
Format: Artigo
Language:Inglês
Published: The Biophysical Society 2016
Subjects:
Biophysical Letter
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC4850345/
https://ncbi.nlm.nih.gov/pubmed/27119632
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2016.03.026
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