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- W2342504566 abstract "A series of substituted naphthalimides were synthesized and intercalated into the DNA sequence d(GCGCGCGC) 2 , and an experimental ΔT m value was obtained. Two‐parameter QSAR analyses were performed to generate a theoretical ΔT m value. Although by no means exhaustive in terms of parameter selection, the correlations did not yield statistics that indicated the models met the threshold for significance at the 95% confidence level. Rather than continue with an exhaustive search of all possible QSAR parameters, a one‐parameter QSAR analysis was performed utilizing a novel arene–arene stacking parameter, designated Π π , developed from Symmetry‐Adapted Perturbation Theory (SAPT) energy decomposition studies of calculated benzene‐substituted benzene dimer binding energies. The QSAR analysis using the Π π stacking parameter yielded statistics suggesting the model was significant at the 95% confidence level. The approach of developing a novel QSAR parameter via SAPT calculations, rather than exhaustively searching all traditional QSAR parameters, is presented both as a new approach for QSAR studies and as a unique application of SAPT. Copyright © 2013 John Wiley & Sons, Ltd." @default.
- W2342504566 created "2016-06-24" @default.
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- W2342504566 date "2013-08-27" @default.
- W2342504566 modified "2023-10-16" @default.
- W2342504566 title "Predicting DNA-intercalator binding: the development of an arene-arene stacking parameter from SAPT analysis of benzene-substituted benzene complexes" @default.
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- W2342504566 doi "https://doi.org/10.1002/poc.3184" @default.
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