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• W2950829571 abstract "Understanding how polypeptides can efficiently and reproducibly attain a self-entangled conformation is a compelling biophysical challenge that might shed new light on our general knowledge of protein folding. Complex lassos, namely self-entangled protein structures characterized by a covalent loop sealed by a cysteine bridge, represent an ideal test system in the framework of entangled folding. Indeed, because cysteine bridges form in oxidizing conditions, they can be used as on/off switches of the structure topology to investigate the role played by the backbone entanglement in the process. In this work, we have used molecular dynamics to simulate the folding of a complex lasso glycoprotein, granulocyte-macrophage colony-stimulating factor, modeling both reducing and oxidizing conditions. Together with a well-established Gō-like description, we have employed the elastic folder model, a coarse-grained, minimalistic representation of the polypeptide chain driven by a structure-based angular potential. The purpose of this study is to assess the kinetically optimal pathways in relation to the formation of the native topology. To this end, we have implemented an evolutionary strategy that tunes the elastic folder model potentials to maximize the folding probability within the early stages of the dynamics. The resulting protein model is capable of folding with high success rate, avoiding the kinetic traps that hamper the efficient folding in the other tested models. Employing specifically designed topological descriptors, we could observe that the selected folding routes avoid the topological bottleneck by locking the cysteine bridge after the topology is formed. These results provide valuable insights on the selection of mechanisms in self-entangled protein folding while, at the same time, the proposed methodology can complement the usage of established minimalistic models and draw useful guidelines for more detailed simulations." @default.
• W2950829571 created "2019-06-27" @default.
• W2950829571 creator A5057948757 @default.
• W2950829571 creator A5061019012 @default.
• W2950829571 date "2019-07-01" @default.
• W2950829571 modified "2023-09-27" @default.
• W2950829571 title "Searching the Optimal Folding Routes of a Complex Lasso Protein" @default.
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• W2950829571 doi "https://doi.org/10.1016/j.bpj.2019.05.025" @default.
• W2950829571 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6700606" @default.
• W2950829571 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31235180" @default.
• W2950829571 hasPublicationYear "2019" @default.
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