Conformational evolution of ubiquitin ions in electrospray mass spectrometry: molecular dynamics simulations at gradually increasing temperatures

2008 ◽  
Vol 10 (21) ◽  
pp. 3077 ◽  
Author(s):  
Elad Segev ◽  
Thomas Wyttenbach ◽  
Michael T. Bowers ◽  
R. Benny Gerber
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrospray Mass Spectrometry ◽  
Dynamics Simulations

scholarly journals Study of the thermal decomposition mechanism of FOX-7 by molecular dynamics simulation and online photoionization mass spectrometry

RSC Advances ◽  
2020 ◽  
Vol 10 (36) ◽  
pp. 21147-21157
Author(s):  
Liping Jiang ◽  
Xiaolong Fu ◽  
Zhongyue Zhou ◽  
Chongmin Zhang ◽  
Jizhen Li ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Photoionization Mass Spectrometry ◽  
Dynamics Simulations

In this work, the primary thermal decomposition mechanism of 1,1-diamino-2,2-dinitroethylene (FOX-7) was studied by ReaxFF molecular dynamics simulations and online photoionization mass spectrometry.

Charging and supercharging of proteins for mass spectrometry: recent insights into the mechanisms of electrospray ionization

The Analyst ◽  
2019 ◽  
Vol 144 (21) ◽  
pp. 6157-6171 ◽  
Author(s):  
Lars Konermann ◽  
Haidy Metwally ◽  
Quentin Duez ◽  
Insa Peters
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrospray Ionization ◽  
Experimental Conditions ◽  
Dynamics Simulations

Molecular dynamics simulations have uncovered mechanistic details of the protein ESI process under various experimental conditions.

Molecular Dynamics Simulations Provide Atomistic Insight into Hydrogen Exchange Mass Spectrometry Experiments

2012 ◽  
Vol 9 (1) ◽  
pp. 658-669 ◽  
Author(s):  
Ariel A. Petruk ◽  
Lucas A. Defelipe ◽  
Ramiro G. Rodríguez Limardo ◽  
Hernán Bucci ◽  
Marcelo A. Marti ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Exchange ◽  
Exchange Mass Spectrometry ◽  
Hydrogen Exchange Mass Spectrometry ◽  
Dynamics Simulations ◽  
Insight Into
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