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 |
|---|---|
| Pages (from-to) | 4-7 |
| Number of pages | 4 |
| Journal | Journal of Computational Chemistry |
| Volume | 29 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 15 2008 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
- Safety, Risk, Reliability and Quality
Cite this
Reply to "Comment on aromatic-backbone interactions in model α-helical peptides". / Csontos, József; Palermo, Nicholas Y.; Murphy, Richard F.; Lovas, Sándor.
In: Journal of Computational Chemistry, Vol. 29, No. 1, 15.01.2008, p. 4-7.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Reply to "Comment on aromatic-backbone interactions in model α-helical peptides"
AU - Csontos, József
AU - Palermo, Nicholas Y.
AU - Murphy, Richard F.
AU - Lovas, Sándor
PY - 2008/1/15
Y1 - 2008/1/15
N2 - 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,
AB - 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,
UR - http://www.scopus.com/inward/record.url?scp=37648999769&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=37648999769&partnerID=8YFLogxK
U2 - 10.1002/jcc.20868
DO - 10.1002/jcc.20868
M3 - Article
AN - SCOPUS:37648999769
VL - 29
SP - 4
EP - 7
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 1
ER -