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Cover Image, Volume 36, Issue 4
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23836
Subject(s) - cover (algebra) , citation , intermolecular force , image (mathematics) , chemistry , electron , electron density , crystallography , computer science , library science , physics , artificial intelligence , molecule , organic chemistry , quantum mechanics , mechanical engineering , engineering
Numerous examples of protein and DNA recognition sites of halobenzenes show they can reside in both electron‐rich and electron‐deficient sites of the receptor. Binding to either site can therefore be enhanced by well‐defined substituents that either increase electron‐depletion, prolonging the C–X bond by electron‐withdrawing substituents, or by enhancing electron density on the sides by electron‐donating substituents. On page 210 (DOI: 10.1002/jcc.23786 ), by Krystel El Hage, Jean‐Philip Piquemal, Zeina Hobaika, Richard G.Maroun, and Nohad Gresh explore how both kinds of substitutions are quantified by intermolecular interaction calculations in three binding sites using dispersion‐corrected DFT.