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A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering

Gallivan, Justin P. and Dougherty, Dennis A. (2000) A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering. Journal of the American Chemical Society, 122 (5). pp. 870-874. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20170510-091933346

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Abstract

A direct comparison of the energetic significance of a representative salt bridge vs a representative cation−π interaction in aqueous media and in a range of organic solvents is presented using ab initio electronic structures and the SM5.42R/HF solvation model of Cramer and Truhlar. The cation−π interaction shows a well depth of 5.5 kcal/mol in water, significantly larger than the 2.2 kcal/mol seen for the salt bridge. Consistent with this idea, a survey of the Protein Data Bank reveals that energetically significant cation−π interactions are rarely completely buried within proteins, but prefer to be exposed to solvent. These results suggest that engineering surface-exposed cation−π interactions could be a novel way to enhance protein stability.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ja991755cDOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja991755cPublisherArticle
ORCID:
AuthorORCID
Dougherty, Dennis A.0000-0003-1464-2461
Additional Information:© 2000 American Chemical Society. Received May 27, 1999. Revised Manuscript Received December 1, 1999. Publication Date (Web): January 21, 2000. We gratefully acknowledge Dr. Jiabo Li, Professor Christopher Cramer, and Professor Donald Truhlar of the University of Minnesota for providing the Gaussian Solvation Module and for many helpful discussions. J.P.G. acknowledges the Eastman Kodak Corporation for generous fellowship support. This work was supported by the NIH (NS 34407).
Funders:
Funding AgencyGrant Number
NIHNS 34407
Eastman Kodak CompanyUNSPECIFIED
Record Number:CaltechAUTHORS:20170510-091933346
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20170510-091933346
Official Citation:A Computational Study of Cation−π Interactions vs Salt Bridges in Aqueous Media:  Implications for Protein Engineering Justin P. Gallivan and Dennis A. Dougherty Journal of the American Chemical Society 2000 122 (5), 870-874 DOI: 10.1021/ja991755c
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77334
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:16 May 2017 20:43
Last Modified:16 May 2017 20:43

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