A computational model for protein ionization by electrospray based on gas-phase basicity

Journal of the American Society for Mass Spectrometry

Volumn 23, Issue 11, 2012, Pages 1903-1910

  Marchese, Roberto ^a   Grandori, Rita ^b   Carloni, Paolo ^c,d   Raugei, Simone ^c,d,e  

^a DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

^c German Research School for Simulation Sciences ^*  (Germany)

^d FORSCHUNGSZENTRUM JÜLICH   (Germany)

^e PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory calculations; Electrospray ionization; Gas phase basicity; Molecular dynamics; Monte Carlo sampling; Protein ionization; Simulations

Indexed keywords

COMPUTATIONAL MODEL; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTROSPRAY IONIZATION MASS SPECTROMETRY; ELECTROSPRAYS; FOLDED PROTEINS; GAS PHASE BASICITY; GAS-PHASE STRUCTURES; KEY FACTORS; MONTE CARLO; MONTE-CARLO SAMPLING; PROTEIN CHARGE; PROTEIN IONS; SIMULATIONS; SQUARE ROOTS; UNFOLDED PROTEINS;

DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTROSPRAY IONIZATION; IONIZATION OF GASES; MASS SPECTROMETRY; POTENTIAL ENERGY FUNCTIONS;

PROTEINS;

AMPHOLYTE; APROTININ; CARBONATE DEHYDRATASE II; FK 506 BINDING PROTEIN; RAGWEED ANTIGEN; RIBONUCLEASE; RIBOSOME PROTEIN; RIBOSOME PROTEIN L12; RIBOSOME PROTEIN L7; TENDAMISTAT; UBIQUITIN; UNCLASSIFIED DRUG;

ARTICLE; ELECTROSPRAY MASS SPECTROMETRY; ENERGY TRANSFER; GAS; IONIZATION; ISOELECTRIC POINT; MATHEMATICAL COMPUTING; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; MONTE CARLO METHOD; PROTEIN ANALYSIS; PROTEIN FOLDING; PROTEIN FUNCTION; PROTEIN IONIZATION; PROTEIN STRUCTURE;

ANIMALS; CATTLE; GASES; HUMANS; MOLECULAR DYNAMICS SIMULATION; PROTEINS; SPECTROMETRY, MASS, ELECTROSPRAY IONIZATION;

EID: 84868229202     PISSN: 10440305     EISSN: 18791123     Source Type: Journal    
DOI: 10.1007/s13361-012-0449-0     Document Type: Article

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