Issue 13, 2016

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

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.

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

Article information

Article type
Tutorial Review
Submitted
19 Jun 2015
First published
13 Nov 2015

Chem. Soc. Rev., 2016,45, 3595-3608

Author version available

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

S. Pratihar, G. L. Barnes and W. L. Hase, Chem. Soc. Rev., 2016, 45, 3595 DOI: 10.1039/C5CS00482A

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