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Comput Struct Biotechnol J. 2015 Aug 19;13:459-68. doi: 10.1016/j.csbj.2015.08.003. eCollection 2015.

Knotted proteins: A tangled tale of Structural Biology.

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Departament of Physics and BioISI-Biosystems & Integrative Sciences Institute, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, Lisboa, Portugal.


Knotted proteins have their native structures arranged in the form of an open knot. In the last ten years researchers have been making significant efforts to reveal their folding mechanism and understand which functional advantage(s) knots convey to their carriers. Molecular simulations have been playing a fundamental role in this endeavor, and early computational predictions about the knotting mechanism have just been confirmed in wet lab experiments. Here we review a collection of simulation results that allow outlining the current status of the field of knotted proteins, and discuss directions for future research.


Kinetic stability; Knotted proteins; Molecular simulations; Protein evolution; Protein folding

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