| Theoretical studies of salt-bridge formation by amino Acid side chains in low and medium polarity environments. | |
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MedLine Citation:
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PMID: 21090628 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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Salt-bridge formation between Asp/Glu···Lys and Asp/Glu···Arg side chains has been studied by model systems including formic and acetic acids as proton donors and methylamine, guanidine, and methylguanidine as proton acceptors. Calculations have been performed up to the CCSD(T)(CBS)//MP2/aug-cc-pvtz level with formic acid proton donors. Complexes formed with acetic acid were studied at the CCSD(T)/aug-cc-pvdz//MP2/aug-cc-pvdz level. Protein environments of low and moderate polarity were mimicked by a continuum solvent with dielectric constants (ε) set to 5 and 15, respectively. Free energy differences, ΔG(tot), were calculated for the neutral, hydrogen-bonded form and for the tautomeric ion pair. These values predict that a salt bridge is not favored for the Asp/Glu···Lys pair, even in an environment with ε as large as 15. In contrast, the Asp/Glu···Arg salt bridge is feasible even in an environment with ε = 5. Charge transfers for the complexes were calculated on the basis of CHELPG and AIM charges. |
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Authors:
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Peter I Nagy; Paul W Erhardt |
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Publication Detail:
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Type: Journal Article Date: 2010-11-19 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: 114 ISSN: 1520-5207 ISO Abbreviation: J Phys Chem B Publication Date: 2010 Dec |
Date Detail:
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Created Date: 2010-12-14 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101157530 Medline TA: J Phys Chem B Country: United States |
Other Details:
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Languages: eng Pagination: 16436-42 Citation Subset: IM |
Affiliation:
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Center for Drug Design and Development, The University of Toledo, Toledo, Ohio 43606-3390, United States, and Department of Medicinal and Biological Chemistry, The University of Toledo, Ohio 43606, United States. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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