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Comment on “Aromatic-Backbone Interactions in Model α-Helical Peptides” [Palermo et al., J Comput Chem 2007, 28, 1208]

✍ Scribed by Tanja Van Mourik

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 105 KB
Volume: 29
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20869

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✦ Synopsis

Abstract

Palermo et al. have recently published a method to correct for intramolecular basis set superposition errors (J Comput Chem 2007, 28, 1208) in intramolecular interactions occurring in peptides. By considering the intermolecular equivalent of this method, it is shown that the method presented by Palermo et al. underestimates the magnitude of the intramolecular BSSE. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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✍ József Csontos; Nicholas Y. Palermo; Richard F. Murphy; Sándor Lovas 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 115 KB

## Abstract In response to Van Mourik's comments on our paper (J Comput Chem 2007, 28, 1208.) we present an extended version of our rotation method. We also prove that intramolecular interaction energies as well the basis set superposition errors calculated with our rotation method are comparable w