Strengths and Weaknesses of Molecular Simulations of Electrosprayed Droplets

Journal Article · Sat Dec 15 04:00:00 EST 2018 · Journal of the American Society for Mass Spectrometry

DOI:https://doi.org/10.1007/S13361-018-2039-2· OSTI ID:22922912

Consta, Styliani; Oh, Myong In; Kwan, Victor; Malevanets, Anatoly ^[1]

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1. The University of Western Ontario, Department of Chemistry (Canada)

The origin and the magnitude of the charge in a macroion are critical questions in mass spectrometry analysis coupled to electrospray and other ionization techniques that transfer analytes from the bulk solution into the gaseous phase via droplets. In many circumstances, it is the later stages of the existence of a macroion in the containing solvent drop before the detection that determines the final charge state. Experimental characterization of small (with linear dimensions of several nanometers) and short-lived droplets is quite challenging. Molecular simulations in principle may provide insight exactly in this challenging for experiments regime. We discuss the strengths and weaknesses of the molecular modeling of electrosprayed droplets using molecular dynamics. We illustrate the limitations of the molecular modeling in the analysis of large macroions and specifically proteins away from their native states. .

• OSTI ID: 22922912
• Journal Information: Journal of the American Society for Mass Spectrometry, Journal Name: Journal of the American Society for Mass Spectrometry Journal Issue: 12 Vol. 29; ISSN 1044-0305; ISSN JAMSEF
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CHARGE STATES
COMPUTERIZED SIMULATION
INTERACTIONS
IONIZATION
MASS SPECTROSCOPY
MOLECULAR DYNAMICS METHOD
PROTEINS