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

Marchese, R., Grandori, R., Carloni, P., Raugei, S. (2012). A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 23, 1903-1910 [10.1007/s13361-012-0449-0].

A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity

GRANDORI, RITA;
2012

Abstract

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
Articolo in rivista - Articolo scientifico
Electrospray ionization, Protein ionization, Gas-phase basicity, Monte-Carlo sampling, Molecular-dynamics, Simulations, Density functional theory calculations
English
2012
23
1903
1910
none
Marchese, R., Grandori, R., Carloni, P., Raugei, S. (2012). A Computational Model for Protein Ionization by Electrospray Based on Gas-Phase Basicity. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 23, 1903-1910 [10.1007/s13361-012-0449-0].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/36669
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