Revealing Noncovalent Interactions
نویسندگان
چکیده
منابع مشابه
Noncovalent Interactions in the Catechol Dimer
Noncovalent interactions play a significant role in a wide variety of biological processes and bio-inspired species. It is, therefore, important to have at hand suitable computational methods for their investigation. In this paper, we report on the contribution of dispersion and hydrogen bonds in both stacked and T-shaped catechol dimers, with the aim of delineating the respective role of these...
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In the present study, we report tests of 57 model chemistry methods for calculating binding energies of 31 diverse van der Waals molecules arranged in five databases of noncovalent interaction energies. The model chemistries studied include wave function theory (WFT), density functional theory (DFT), and combined wave function-density-functional-theory (CWFDFT), and they include methods whose c...
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There is a biomedical need to develop molecular recognition systems that selectively target the interfaces of protein and lipid aggregates in biomembranes. This is an extremely challenging problem in supramolecular chemistry because the biological membrane is a complex dynamic assembly of multifarious molecular components with local inhomogeneity. Two simplifying concepts are presented as a fra...
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Due to the unpredictable nature of organic fluorine in its participation in the formation of different supramolecular motifs which concomitantly influences the physicochemical properties of the compounds of interest, the study of noncovalent interactions involving organic fluorine will always be an expanding area of research amongst the scientific community. The participation of organic fluorin...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 2010
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja100936w