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Proton migration and tautomerism in protonated triglycine.
Proton migration in protonated glycylglycylglycine (GGG) has been investigated by using density functional theory at the B3LYP/6-31++G(d,p) level of theory. On the protonated GGG energy hypersurfaceExpand
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Silver ion binding energies of amino acids: Use of theory to assess the validity of experimental silver ion basicities obtained from the kinetic method
The complexes of silver ion, Ag+, with the twenty naturally occurring amino acids have been calculated using hybrid density functional theory at the B3LYP/DZVP level. For all of these silverExpand
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Fragmentation of Protonated Tripeptides: The Proline Effect Revisited
The fragmentation of protonated tripeptides under metastable ion conditions and collision-induced conditions are reported. The majority of protonated tripeptides cleave at the C-terminal amide bondExpand
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Fragmentations of protonated arginine, lysine and their methylated derivatives: concomitant losses of carbon monoxide or carbon dioxide and an amine.
The fragmentation pathways of protonated arginine, protonated N(alpha),N(alpha)-dimethylarginine, the N(alpha),N(alpha),N(alpha)-trimethylarginine ion, three protonatedExpand
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Elucidation of fragmentation mechanisms of protonated Peptide ions and their products: a case study on glycylglycylglycine using density functional theory and threshold collision-induced dissociation.
The fragmentation mechanisms of protonated triglycine and its first-generation dissociation products have been investigated using a combination of density functional theory calculations and thresholdExpand
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The cysteine radical cation: structures and fragmentation pathways.
A theoretical study on the structures, relative energies, isomerization reactions and fragmentation pathways of the cysteine radical cation, [NH(2)CH(CH(2)SH)COOH].+, is reported. Hybrid densityExpand
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Peptide Radical Cations
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Corannulene as a Lewis base: computational modeling of protonation and lithium cation binding.
A computational modeling of the protonation of corannulene at B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) and of the binding of lithium cations to corannulene at B3LYP/6-311G(d,p)//B3LYP/6-31G(d,p) has beenExpand
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a2 Ion Derived from Triglycine: An N1-Protonated 4-Imidazolidinone
Fragmentation of protonated peptides in the gas phase constitutes the basis for gas-phase sequencing of peptides using tandem mass spectrometry. Several mechanistic studies have indicated possibleExpand
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A Study of Silver (I) Ion−Organonitrile Complexes: Ion Structures, Binding Energies, and Substituent Effects
Density functional calculations at B3LYP/DZVP are used to obtain the binding enthalpies and free energies for the reaction Ag+ + XCN → AgNCX+, where X = H, CH3, NH2, OH, F, CF3, CN, NO2, N(CH3)2,Expand
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