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Reply to “Comment on Aromatic-Backbone Interactions in Model α-Helical Peptides”

✍ Scribed by József Csontos; Nicholas Y. Palermo; Richard F. Murphy; Sándor Lovas

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
115 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 with those obtained by the counterpoise method of Boys and Bernardi (Mol Phys 1970, 19, 533). In intramolecular interaction energy calculations, if the interacting groups are in proximity, our rotation method is recommended to avoid artificial interactions, which can be induced by fragmentation. © 2007 Wiley Periodicals, Inc.J Comput Chem, 2008

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