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Structures of Intrinsically Disordered Proteins in Aqueous Solution from Computer Simulations

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Nguyen, Phuong, H | Derreumaux, Philippe

Edité par CCSD ; Elsevier -

International audience. Intrinsically disordered proteins (IDPs) play many biological roles in the human proteome ranging from vesicular transport, signal transduc6on to neurodegenera6ve diseases. The Aβ and tau proteins, and the α-synuclein protein, key players in Alzheimer's and Parkinson diseases, respec6vely are fully disordered at the monomer level. The structural heterogeneity of the monomeric and oligomeric states and the high self-assembly propensity of these three IDPs have precluded experimental structural determina6on. Simula6ons have been used to determine the atomic structures of these IDPs. In this ar6cle, we review recent computer models to capture the equilibrium ensemble of long IDPs and notably of Aβ, tau and α-synuclein proteins at different associa6on steps in aqueous solu6on and present new results of the PEP-FOLD framework on αsynuclein and monomer.

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