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Density functional ...
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Bondesson, LabanKTH,Teoretisk kemi
(författare)
Density functional theory calculations of hydrogen bonding energies of drug molecules
- Artikel/kapitelEngelska2006
Förlag, utgivningsår, omfång ...
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Elsevier BV,2006
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-7177
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-7177URI
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https://doi.org/10.1016/j.theochem.2006.06.042DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20100630
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Hydrogen bonding energies of several drug molecules have been calculated using hybrid density functional theory with inclusion of basis set superposition error corrections. The calculated total hydrogen bonding energy of each drug molecule has been compared with the result of a conceptually simple additive model, from which the summation of hydrogen bonding energies of individual polar groups present in the drug molecule are considered. It is shown that the validity of the additive model is strongly conditional, and to some extent predictable: In cases where the hydrogen bonding group is isolated the addition model can be of relevance, while in cases where the hydrogen bonding groups are interconnected through pi-conjugation rings or chains of the drug molecules it introduces substantial errors. It is suggested that such strong cooperative effects of hydrogen bonds should always be taken into account for evaluation of the hydrogen bonding energies of drug molecules.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Mikkelsen, Kurt V.Department of Chemistry, University of Copenhagen
(författare)
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Luo, YiKTH,Teoretisk kemi(Swepub:kth)u126eitw
(författare)
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Garberg, PerBiovitrum AB, Stockholm
(författare)
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Ågren, HansKTH,Teoretisk kemi(Swepub:kth)u1l2s96v
(författare)
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KTHTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Journal of Molecular Structure: Elsevier BV776:1-3, s. 61-680022-28601872-80140166-1280
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