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Volumn 20, Issue 11, 2009, Pages 2049-2057

A Mechanistic Study of the H/D Exchange Reactions of Protonated Arginine and Arginine-Containing Di- and Tripeptides

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; DEUTERATED AMMONIA; FOURIER-TRANSFORM ION CYCLOTRON RESONANCE MASS SPECTROMETRY; GASPHASE; H/D EXCHANGE; H/D EXCHANGE REACTIONS; ION MOBILITY-MASS SPECTROMETRY; MECHANISTIC STUDIES; MOLECULAR ORBITAL CALCULATIONS; N-TERMINALS; PROTONATED; TRI-PEPTIDES;

EID: 70349761545     PISSN: 10440305     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jasms.2009.07.015     Document Type: Article
Times cited : (8)

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    • It is important to note that in some areas of the potential energy surface calculations, a specific transition state is not directly associated with the given complex. That is, some geometric rearrangements rotation of ammonia relative to the peptide occurs within the complex before the system experiences the transition state. In some cases, such rearrangements lower the energy of the transition state relative to the complex. In those cases, it is assumed that the transition state is associated with a reactant-like and a product-like complex, both with energy lower than the transition state, but their geometries are unknown. In addition, if the energy barrier is insignificant, the zero point correction can eliminate the energy barrier due to the relatively small size of the basis set
    • It is important to note that in some areas of the potential energy surface calculations, a specific transition state is not directly associated with the given complex. That is, some geometric rearrangements rotation of ammonia relative to the peptide occurs within the complex before the system experiences the transition state. In some cases, such rearrangements lower the energy of the transition state relative to the complex. In those cases, it is assumed that the transition state is associated with a reactant-like and a product-like complex, both with energy lower than the transition state, but their geometries are unknown. In addition, if the energy barrier is insignificant, the zero point correction can eliminate the energy barrier due to the relatively small size of the basis set.
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