| CH/pi interactions in DNA and proteins. A theoretical study. | |
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MedLine Citation:
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PMID: 17625824 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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A systematic study of the CH/pi interactions of methane with the purine and pyrimidine bases of nucleic acids and with the lateral chains of the four natural aromatic amino acids has been carried out for the first time. The MPWB1K/6-31+G(d,p) method has shown to be adequate for the study of these weak interactions in which dispersion forces play a main role. It has been shown that two different kinds of clusters exist, depending on whether one or two CH bonds point to the aromatic system. The latter one, which we have called bifurcated, is usually more stable. With regard to aromatic amino acids, our calculations agree with experimental data in the fact that tryptophan leads to the strongest interaction, while hystidine leads to the weakest one. In the case of nucleic acid bases, the differences in binding energies are not large. This is specially true for thymine and uracil, showing that these two bases have a similar acceptor character in CH/pi interactions. |
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Authors:
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Adrià Gil; Vicenç Branchadell; Joan Bertran; Antoni Oliva |
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Publication Detail:
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Type: Journal Article Date: 2007-07-11 |
Journal Detail:
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Title: The journal of physical chemistry. B Volume: 111 ISSN: 1520-6106 ISO Abbreviation: J Phys Chem B Publication Date: 2007 Aug |
Date Detail:
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Created Date: 2007-08-02 Completed Date: 2007-09-12 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: 9372-9 Citation Subset: IM |
Affiliation:
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Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Amino Acids
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chemistry Benzene / chemistry Carbon / chemistry* Computer Simulation DNA / chemistry* Hydrogen / chemistry* Methane / chemistry Models, Chemical* Models, Molecular Molecular Conformation Proteins / chemistry* Surface Properties Thymine / chemistry Uracil / chemistry |
| Chemical | |
Reg. No./Substance:
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0/Amino Acids; 0/Proteins; 1333-74-0/Hydrogen; 65-71-4/Thymine; 66-22-8/Uracil; 71-43-2/Benzene; 74-82-8/Methane; 7440-44-0/Carbon; 9007-49-2/DNA |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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