scholarly journals Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

2019 ◽  
Vol 31 (1) ◽  
pp. 2-24 ◽  
Author(s):  
Ana Martin Somer ◽  
Veronica Macaluso ◽  
George L. Barnes ◽  
Li Yang ◽  
Subha Pratihar ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Collision Induced Dissociation ◽  
Chemical Dynamics ◽  
Organic Surfaces ◽  
Dynamics Simulations

Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces

2016 ◽  
Vol 45 (13) ◽  
pp. 3595-3608 ◽  
Author(s):  
Subha Pratihar ◽  
George L. Barnes ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Protonated Peptide ◽  
Chemical Dynamics ◽  
Peptide Ions ◽  
Soft Landing ◽  
Surface Induced Dissociation ◽  
Organic Surfaces ◽  
Dynamics Simulations ◽  
Reactive Landing

Different simulation approaches like MM, QM + MM, and QM/MM, were used to study surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H+ + surface collisions.

Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations

2009 ◽  
Vol 113 (50) ◽  
pp. 13853-13862 ◽  
Author(s):  
Riccardo Spezia ◽  
Jean-Yves Salpin ◽  
Marie-Pierre Gaigeot ◽  
William L. Hase ◽  
Kihyung Song
Keyword(s):  
Collision Induced Dissociation ◽  
Chemical Dynamics ◽  
Comparison Of Experiments ◽  
Dynamics Simulations

scholarly journals l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

2019 ◽  
Vol 123 (17) ◽  
pp. 3685-3696 ◽  
Author(s):  
Veronica Macaluso ◽  
Debora Scuderi ◽  
Maria Elisa Crestoni ◽  
Simonetta Fornarini ◽  
Davide Corinti ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Tandem Mass ◽  
Chemical Dynamics ◽  
Dynamics Simulations ◽  
Fragmentation Processes
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