Computational study of matrix-peptide interactions in MALDI mass spectrometry: Interactions of 2,5- and 3,5-dihydroxybenzoic acid with the tripeptide valine-proline-leucine

The Journal of Physical Chemistry. a
Faten H Yassin, Dennis S Marynick

Abstract

The mechanism of matrix-to-analyte proton transfer in matrix-assisted laser desorption and ionization mass spectrometry (MALDI-MS) has been investigated computationally by modeling the matrix-analyte interaction of potential MALDI matrixes such as 2,5-dihydroxybenzoic acid (2,5-DHB) and 3,5-DHB with the tripeptide valine-proline-leucine (VPL). A combination of molecular dynamics/simulated annealing calculations followed by density functional theory geometry optimization using a reasonably large basis set has been done on a large number of clusters in an attempt to study the ionization energy of each matrix in the cluster environment and the intracluster proton transfer from the matrix to the tripeptide. The calculations show a substantial reduction in the IP for both matrixes in their cluster environments. In the 2,5-system, proton transfer can sometimes occur in the neutral clusters (preformed ions), whereas proton transfer in the cationic clusters, which is actually a double proton transfer, is spontaneous and exoergic. Even though it is more acidic from a thermodynamic perspective, the radical cation of 3,5-DHB is a less efficient proton donor to VPL. The thermodynamics of proton transfer in the cationic clusters is discusse...Continue Reading

References

Dec 13, 2000·Journal of Mass Spectrometry : JMS·R KnochenmussR Zenobi
Jun 13, 2001·Journal of the American Society for Mass Spectrometry·C M Land, G R Kinsel
Nov 26, 2002·Journal of Mass Spectrometry : JMS·Gary R KinselDennis S Marynick

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Citations

Apr 14, 2016·Annual Review of Analytical Chemistry·Richard Knochenmuss
Oct 19, 2006·The Analyst·Richard Knochenmuss
Jan 3, 2007·Journal of Mass Spectrometry : JMS

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