Journal Article

FZJ-2015-03623

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Statistical analysis of σ-holes: a novel complementary view on halogen bonding

Kolář, M. H. (Corresponding Author)GRS* ; Carloni, P.FZJ* ; Hobza, P.

2014
RSC Publ. Cambridge

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Please use a persistent id in citations: doi:10.1039/C4CP02621G

Abstract: To contribute to the understanding of noncovalent binding of halogenated molecules with biological activity, electrostatic potential (ESP) maps of more than 2500 compounds were thoroughly analysed. A peculiar region of positive ESP, called the σ-hole, is a concept of central importance for halogen bonding. We aim to simplify the view on σ-holes and to provide general trends in organic drug-like molecules. The results are in fair agreement with crystallographic surveys of small molecules as well as biomolecular complexes and may help to improve the intuition of chemists when dealing with halogenated compounds.

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Contributing Institute(s):

1. GRS (GRS)
2. Computational Biomedicine (IAS-5)
3. Computational Biomedicine (INM-9)

Research Program(s):

1. 899 - ohne Topic (POF2-899) (POF2-899)

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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