Open AccessHow does a β-hairpin fold/unfold? Competition between topology and heterogeneity in a solvable model
Author(s) -
Chin-Lin Guo,
Herbert Levine,
David A. Kessler
Publication year - 2000
Publication title -
proceedings of the national academy of sciences of the united states of america
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.011
H-Index - 771
eISSN - 1091-6490
pISSN - 0027-8424
DOI - 10.1073/pnas.190103297
Subject(s) - crossover , protein folding , topology (electrical circuits) , physics , work (physics) , folding (dsp implementation) , competition (biology) , statistical physics , sequence (biology) , mathematics , computer science , biology , combinatorics , thermodynamics , genetics , ecology , nuclear magnetic resonance , artificial intelligence , electrical engineering , engineering
We study the competition between topological effects and sequence inhomogeneities in determining the thermodynamics and the un/folding kinetics of a β-hairpin. Our work utilizes a new exactly solvable model that allows for arbitrary configurations of native contacts. In general, the competition between heterogeneity and topology results in a crossover of the dominant transition state. Interestingly, near this crossover, the single reaction coordinate picture can be seriously misleading. Our results also suggest that inferring the folding pathway from unfolding simulations is not always justified.