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- Hase, William L., et al. Show all 3 Authors
- Chemical Society reviews 2016 v.45 no.13 pp. 3595-3608
- dissociation; energy transfer; ions; peptides; potential energy
- ... 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 pe ...