Computational analysis of stacking interactions between 3-nitropyrrole and natural nucleobases
نویسندگان
چکیده
منابع مشابه
Computational comparison of the stacking interactions between the aromatic amino acids and the natural or (cationic) methylated nucleobases.
The strongest gas-phase MP2/6-31G*(0.25) stacking energies between the aromatic amino acids and the natural or methylated nucleobases were considered. The potential energy surfaces of dimers were searched as a function of the vertical separation, angle of rotation and horizontal displacement between monomers stacked according to their centers of mass. Our calculations reveal that the stacking i...
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The use of appropriate level of theories for studying weak interactions such as 8-8 stackinginteractions of aromatic molecules has been an important aspect, since the high level methods havelimitations for application to large molecules. The differences in the stacking energies of variousaromatic molecular structures are found significant. It is also very important for identifying the mostfavor...
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ژورنال
عنوان ژورنال: Nucleic Acids Symposium Series
سال: 2002
ISSN: 0261-3166,1746-8272
DOI: 10.1093/nass/2.1.173