Salt bridge structures in the absence of solvent? The case of the oligoglycines

Journal of the American Chemical Society

Volumn 120, Issue 20, 1998, Pages 5098-5103

  Wyttenbach, Thomas ^a   Bushnell, John E ^a   Bowers, Michael T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GLYCINE;

AMINO ACID COMPOSITION; ARTICLE; COLLIMATOR; ION PAIR CHROMATOGRAPHY; IONIZATION; MOLECULAR DYNAMICS; NONHUMAN; PROTEIN STRUCTURE; PROTON TRANSPORT; SOLVATION; STRUCTURE ANALYSIS;

EID: 0032572063     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9801238     Document Type: Article

References (41)

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32. +.
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37. Note, that preliminary results reported (Wyttenbach, T.; Batka, J. J., Jr; Gidden, J.; Bushnell, J. E.; Bowers, M. T. Proceedings 45th Conference Am. Soc. Mass Spectrom. Allied Topics; Palm Springs, CA, 1997; p 368) are based on erroneous calculations of theoretical cross sections (see Appendix for correct treatment).
38. There is a possibility that systematic errors could exist for the calculated cross sections of the sodiated glycines. These structures are quasi planar "open" structures while both the salt bridge and protonated structures are quasi spherical. We have observed previously that experimental cross sections of quasi spherical structures can be essentially exactly fit (ref 17) using a modified projection model (refs 10 and 17). However, for quasi planar species such as cesiated 18-crown-6 ether, we have noticed calculated cross sections are larger (by 3-5%) than experiment. Hence, the current version of the projection model may systematically overestimate the cross sections of "planar" species by a few percent while doing a better job with near spherical species. One possible solution is to calculate the collision integral numerically (ref 26). These are very time-consuming calculations, however, and hence the 100 calculations we do for each system to obtain a scatter plot are not feasible. This issue is under active investigation. At present normalizing the calculated cross section of sodiated diglycine to experiment and adjusting the remaining calculations accordingly (for n = 3-6) should yield a more accurate indication of the true model cross sections than the calculations themselves. At the very least it serves to show the trend in the experiments with size is very accurately reproduced by the charge solvation calculations but not by the salt bridge calculations.
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