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001032184 1001_ $$0P:(DE-Juel1)184777$$ade Bruyn, Emile$$b0$$eFirst author
001032184 245__ $$aImpact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution
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001032184 520__ $$aSerine 129 can be phosphorylated in pathological inclusions formed by the intrinsically disordered protein human α-synuclein (AS), a key player in Parkinson’s disease and other synucleinopathies. Here, molecular simulations provide insight into the structural ensemble of phosphorylated AS. The simulations allow us to suggest that phosphorylation significantly impacts the structural content of the physiological AS conformational ensemble in aqueous solution, as the phosphate group is mostly solvated. The hydrophobic region of AS contains β-hairpin structures, which may increase the propensity of the protein to undergo amyloid formation, as seen in the nonphysiological (nonacetylated) form of the protein in a recent molecular simulation study. Our findings are consistent with existing experimental data with the caveat of the observed limitations of the force field for the phosphorylated moiety.
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001032184 7001_ $$0P:(DE-Juel1)201609$$aDorn, Anton Emil$$b1$$eFirst author
001032184 7001_ $$0P:(DE-Juel1)145921$$aRossetti, Giulia$$b2$$eCorresponding author
001032184 7001_ $$00000-0003-0454-7735$$aFernandez, Claudio$$b3
001032184 7001_ $$0P:(DE-HGF)0$$aOuteiro, Tiago F.$$b4
001032184 7001_ $$0P:(DE-Juel1)171786$$aSchulz, Jörg B.$$b5$$ufzj
001032184 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b6$$eLast author
001032184 773__ $$0PERI:(DE-600)1491237-5$$a10.1021/acs.jcim.4c01172$$gp. acs.jcim.4c01172$$n21$$p8215–8226$$tJournal of chemical information and modeling$$v64$$x1549-9596$$y2024
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