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A comparative study of the scaled vibrational frequencies in the local anesthetics procaine, tetracaine and propoxycaine by means of semiempirical methods: AM1, PM3 and SAM1

✍ Scribed by M. Alcolea Palafox; F.J. Meléndez

Book ID
114143208
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
792 KB
Volume
459
Category
Article
ISSN
0166-1280

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The structures of monensin A derivatives
The structures of monensin A derivatives and its complexes with some monovalent cations studied by the AM1d, PM3 as well as PM5 semiempirical methods
✍ Piotr Przybylski; Adam Huczyński; Bogumil Brzezinski 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 825 KB

The structures and the crystallographic data for monensin and its complexes with Na + , K + and Ag + cations have been compared with the parameters calculated by the PM5, PM3 and AM1d semiempirical methods. It is demonstrated that the PM5 calculations are effective for the visualisation of the proba