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| 001 | 201320 | ||
| 005 | 20240625095114.0 | ||
| 024 | 7 | _ | |2 doi |a 10.1007/s13361-012-0449-0 |
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| 100 | 1 | _ | |0 P:(DE-HGF)0 |a Marchese, Roberto |b 0 |
| 245 | _ | _ | |a A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity |
| 260 | _ | _ | |a New York [u.a.] |b Springer |c 2012 |
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| 520 | _ | _ | |a Identifying 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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| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Grandori, Rita |b 1 |e Corresponding Author |
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| 700 | 1 | _ | |0 P:(DE-HGF)0 |a Raugei, Simone |b 3 |e Corresponding Author |
| 773 | _ | _ | |0 PERI:(DE-600)2019911-9 |a 10.1007/s13361-012-0449-0 |g Vol. 23, no. 11, p. 1903 - 1910 |n 11 |p 1903 - 1910 |t Journal of the American Society for Mass Spectrometry |v 23 |x 1879-1123 |y 2012 |
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