A Reevaluation of Computed Proton Affinities for the Common α-Amino Acids

The proton affinities of the 20 common amino acids have been computed at the G3MP2 level using structures derived from broad conformational searches at a variety of levels including G3MP2. In some cases, the conformational surveys identified more stable species than had been used in previous studies...

Full description

Saved in:
Bibliographic Details
Published in:Journal of the American Society for Mass Spectrometry 2009-11, Vol.20 (11), p.2116-2123
Main Authors: Gronert, Scott, Simpson, David C., Conner, Keyanna M.
Format: Article
Language:English
Subjects:
Amino acids
Amino Acids - chemistry
Analytical Chemistry
Atomic and molecular physics
Bioinformatics
Biotechnology
Bond strengths, dissociation energies
Chemistry
Chemistry and Materials Science
Computation
Computational Biology - methods
Exact sciences and technology
Gases - chemistry
Kinetics
Mass spectrometry
Molecular properties and interactions with photons
Organic Chemistry
Phase Transition
Physics
Properties of molecules and molecular ions
Protein Conformation
Proteomics
Protonation
Protons
Thermodynamics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The proton affinities of the 20 common amino acids have been computed at the G3MP2 level using structures derived from broad conformational searches at a variety of levels including G3MP2. In some cases, the conformational surveys identified more stable species than had been used in previous studies of proton affinities, though the differences in energy are sometimes rather small. The present values are likely the most reliable measure of amino acid proton affinities in the gas phase. An analysis of differences between these values and those obtained experimentally via the kinetic method indicates that the extraction of proton affinities from kinetic method data can potentially lead to large errors linked to the estimation of relative protonation entropies. The proton affinities of the 20 common amino acids were computed at the G3MP2 level and the results were compared to available experimental data.
ISSN:1044-0305
1879-1123
DOI:10.1016/j.jasms.2009.07.006