Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces. (13th November 2015)

• Record Type: Journal Article
• Authors: Pratihar, Subha; Barnes, George L.; Hase, William L.
• Is Part Of: Chemical Society reviews. Volume 45:Number 13(2016:Jul.)
• Page Start: 3595
• Page End: 3608
• Publication Date: 2015-11-13
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c5cs00482a
• Languages: English
• ISSNs: 0306-0012

Abstract

Abstract : 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. Abstract : There are two components to the review presented here regarding simulations of collisions of protonated peptide ions peptide-H + with organic surfaces. One is a detailed description of the classical trajectory chemical dynamics simulation methodology. Different simulation approaches are used, and identified as MM, QM + MM, and QM/MM dependent on the potential energy surface used to represent the peptide-H + + surface collision. The second are representative examples of the information that may be obtained from the simulations regarding energy transfer and peptide-H + surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H + + surface collisions. Good agreement with experiment is obtained for each of these four collision properties. The simulations provide atomistic interpretations of the peptide-H + + surface collision dynamics.