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Structural studies of aromatic amines and the dna intercalating compounds m-amsa and o-amsa: Comparison of mndo, am1, and pm3 to experimental and ab initio results

✍ Scribed by Douglas A. Smith; Charles W. Ulmer II; Matthew J. Gilbert

Publisher: John Wiley and Sons
Year: 1992
Tongue: English
Weight: 889 KB
Volume: 13
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540130514

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✦ Synopsis

The ability of the MNDO, AM1, and PM3 semiempirical methods to reproduce pyramidalization at the nitrogen in 15 aromatic amines has been examined and compared to experimental and other theoretical results. AM1 consistently gives the best agreement. We have therefore reexamined the DNA intercalating compounds m-AMSA and o-AMSA using AM1.

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Various empirical potentials (AMBER 3.0, AMBER 4.1, CHARMM 23, CVFF, OPLS, Poltev) and semi-empirical quantum chemical methods (AM1, PM3, MNDO/M) were tested to reproduce the ab initio MP2 stabilization energies of DNA H-bonded base pairs (26 different base pairs). The best performance of an empiric