Intermolecular Potential for Binding of Protonated Peptide Ions with Perfluorinated Hydrocarbon Surfaces

2014 ◽  
Vol 118 (20) ◽  
pp. 5577-5588 ◽  
Author(s):  
Subha Pratihar ◽  
Swapnil C. Kohale ◽  
Saulo A. Vázquez ◽  
William L. Hase
Keyword(s):  
Protonated Peptide ◽  
Intermolecular Potential ◽  
Peptide Ions

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.

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