[Folding@home] Quantitative comparison of villin headpiece subdomain simulations and triplet-triplet energy transfer exp
Posted: Thu Dec 09, 2021 4:58 pm
Proc Natl Acad Sci U S A. 2011 Aug 2;108(31):12734-9. doi: 10.1073/pnas.1010880108. Epub 2011 Jul 18. ABSTRACT As the fastest folding protein, the villin headpiece (HP35) serves as an important bridge between simulation and experimental studies of protein folding. Despite the simplicity of this system, experiments continue to reveal a number of surprises, including structure in the unfolded state and complex equilibrium dynamics near the native state. Using 2.5 ms of molecular dynamics and Markov state models, we connect to current experimental results in three ways. First, we present and validate a novel method for the quantitative prediction of triplet-triplet energy transfer experiments. Second, we construct a many-state model for HP35 that is consistent with previous experiments. Finally, we predict...
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