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.
Original language | English |
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Pages (from-to) | 3595-3608 |
Number of pages | 14 |
Journal | Chemical Society Reviews |
Volume | 45 |
Issue number | 13 |
DOIs | |
State | Published - Jul 7 2016 |