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- W2950908032 abstract "The complementary “lock and key” patterns of weakly interacting molecules are explored by mapping the topography of respective molecular electrostatic potentials (MESP). A new model, viz., electrostatic potential for intermolecular complexation (EPIC), which incorporates such MESP features, has been employed for studying interactions between DNA base pairs. A wide variety of pairs of bases involving adenine (A), guanine (G), and cytosine (C) are chosen as test cases. The interaction energy within the EPIC model is expressed as (1/2){∑VA,iqB,i + ∑VB,iqA,i}, where VA,i is the MESP value due to A at the ith atom of molecule B and qB,i is the MESP-derived charge at this site. The interaction energies and geometrical parameters obtained by this model agree remarkably well with the corresponding literature values obtained by full geometry optimization at the ab initio level. Being intuitively appealing and simple in application, the EPIC model seems to have the potential of being a good predictive tool for investigating weak intermolecular interactions." @default.
- W2950908032 created "2019-06-27" @default.
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- W2950908032 creator A5090925952 @default.
- W2950908032 date "1997-04-01" @default.
- W2950908032 modified "2023-10-04" @default.
- W2950908032 title "Complementary Electrostatics for the Study of DNA Base-Pair Interactions" @default.
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- W2950908032 doi "https://doi.org/10.1021/jp9640641" @default.
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