Suppression of Protein Structural Perturbations in Native Electrospray Ionization during the Final Evaporation Stages Revealed by Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Moujun Luan ◽  
Zhuanghao Hou ◽  
Guangming Huang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrospray Ionization ◽  
Structural Perturbations ◽  
Dynamics Simulations

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.

Temperature and pressure effects on GFP mutants: explaining spectral changes by molecular dynamics simulations and TD-DFT calculations

2016 ◽  
Vol 18 (18) ◽  
pp. 12828-12838 ◽  
Author(s):  
Emanuela Jacchetti ◽  
Edi Gabellieri ◽  
Patrizia Cioni ◽  
Ranieri Bizzarri ◽  
Riccardo Nifosì
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Protein Function ◽  
Pressure Effects ◽  
Spectral Changes ◽  
Td Dft ◽  
Structural Perturbations ◽  
Temperature And Pressure ◽  
Dynamics Simulations ◽  
Temperature And Pressure Effects

By combining spectroscopic measurements under high pressure with molecular dynamics simulations and quantum mechanics calculations we investigate how sub-angstrom structural perturbations are able to tune protein function.

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