On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking,...

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807 dx.doi.org/10.1021/ct200019g | J. Chem. Theory Comput. 2011, 7, 807–807 ERRATUM pubs.acs.org/JCTC On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H 333 π): WFT and DFT Calculations [Journal of Chemical Theory and Computation 2010, 6, 66–80. DOI: 10.1021/ct900376r]. Kevin E. Riley,* Michal Pito n ak, Ji r Cern y, and Pavel Hobza* It is stated in the article that, “[T]he incorrect long-range behavior of the M06-2X functional is due to the fact that the dispersion energy was covered by reparameterization of the exchange functional and not by the correlation one.” This statement is incorrect; this functional describes dispersion-like interactions using the correlation (and not the exchange) term. The proper explanation for the poor behavior of this functional at long-range (in the nonoverlap region) lies in the functional’s inherently local nature. DOI: 10.1021/ct200019g Published on Web 01/27/2011

Transcript of On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking,...

Page 1: On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations

807 dx.doi.org/10.1021/ct200019g | J. Chem. Theory Comput. 2011, 7, 807–807

ERRATUM

pubs.acs.org/JCTC

On the Structure and Geometry of Biomolecular BindingMotifs (Hydrogen-Bonding, Stacking, X-H 3 3 3π): WFT andDFT Calculations [Journal of Chemical Theory and Computation2010, 6, 66–80. DOI: 10.1021/ct900376r]. Kevin E. Riley,*Michal Pito�n�ak, Ji�r Cern�y, and Pavel Hobza*

It is stated in the article that, “[T]he incorrect long-rangebehavior of the M06-2X functional is due to the fact that thedispersion energy was covered by reparameterization of theexchange functional and not by the correlation one.” Thisstatement is incorrect; this functional describes dispersion-likeinteractions using the correlation (and not the exchange) term.The proper explanation for the poor behavior of this functional atlong-range (in the nonoverlap region) lies in the functional’sinherently local nature.

DOI: 10.1021/ct200019gPublished on Web 01/27/2011

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