Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.

26 May 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We describe and apply a general approach based on graph-theory to obtain kinetic and structural properties from direct dynamics simulations. In particular, we focus on the unimolecular fragmentation of complex systems in which, prior to dissociation, different events can take place, and notably isomerizations and formation of ion-molecule complex.
3-state and 4-state kinetic models are thus obtained and rate constants for global or specific pathways are obtained from direct counting and flux calculation, both being in agreement.
Finally, we show how a theoretical mass spectrum can also be obtained automatically.

Keywords

Kinetic study
Direct Dynamics Trajectory Study
unimolecular decay
peptide fragmentation

Supplementary materials

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