A Computational and Experimental Examination of the CID of Phosphorylated Serine

06 February 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We present and discuss results from direct dynamics simulations, DFT calculations, and experimental measurements of the collision induced dissociation (CID) of O-phosphorylation of serine (p-Ser). Moreover, parameters for the interaction potential suitable for use in CID simulations of phosphorylated species were obtained and reported. Within both experiments and simulations, the primary decomposition product is m/z 88. This agrees with previous studies, and simulations are consistent with the proposed primary mechanisms suggested in the literature for forming this product. Moreover, the simulations provided insight into subsequent decomposition pathways observed experimentally at larger collision energies.


Collision Induced Dissociation
Post-Translational Modification
Direct Dynamics Simulation
Graph Theory


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