Reply to "Comment on aromatic-backbone interactions in model α-helical peptides"

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

doi:10.1002/jcc.20868

Reply to "Comment on aromatic-backbone interactions in model α-helical peptides"

József Csontos, Nicholas Y. Palermo, Richard F. Murphy, Sándor Lovas

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Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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,

Original language	English (US)
Pages (from-to)	4-7
Number of pages	4
Journal	Journal of Computational Chemistry
Volume	29
Issue number	1
DOIs	https://doi.org/10.1002/jcc.20868
State	Published - Jan 15 2008

Keywords

Counterpoise procedure
Intramolecular BSSE
Intramolecular interaction
Rotation method
Tyr-Gly dipeptide

ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

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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,",

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AU - Csontos, József

AU - Palermo, Nicholas Y.

AU - Murphy, Richard F.

AU - Lovas, Sándor

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KW - Intramolecular interaction

KW - Rotation method

KW - Tyr-Gly dipeptide

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