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000201320 1001_ $$0P:(DE-HGF)0$$aMarchese, Roberto$$b0
000201320 245__ $$aA Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity
000201320 260__ $$aNew York [u.a.]$$bSpringer$$c2012
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000201320 520__ $$aIdentifying the key factor(s) governing the overall protein charge is crucial for the interpretation of electrospray-ionization mass spectrometry data. Current hypotheses invoke different principles for folded and unfolded proteins. Here, first we investigate the gas-phase structure and energetics of several proteins of variable size and different folds. The conformer and protomer space of these proteins ions is explored exhaustively by hybrid Monte-Carlo/molecular dynamics calculations, allowing for zwitterionic states. From these calculations, the apparent gas-phase basicity of desolvated protein ions turns out to be the unifying trait dictating protein ionization by electrospray. Next, we develop a simple, general, adjustable-parameter-free model for the potential energy function of proteins. The model is capable to predict with remarkable accuracy the experimental charge of folded proteins and its well-known correlation with the square root of protein mass.
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000201320 7001_ $$0P:(DE-HGF)0$$aGrandori, Rita$$b1$$eCorresponding Author
000201320 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b2$$ufzj
000201320 7001_ $$0P:(DE-HGF)0$$aRaugei, Simone$$b3$$eCorresponding Author
000201320 773__ $$0PERI:(DE-600)2019911-9$$a10.1007/s13361-012-0449-0$$gVol. 23, no. 11, p. 1903 - 1910$$n11$$p1903 - 1910$$tJournal of the American Society for Mass Spectrometry$$v23$$x1879-1123$$y2012
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