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- Bondesson, LabanKTH,Teoretisk kemi (author)
Density functional theory calculations of hydrogen bonding energies of drug molecules
- Article/chapterEnglish2006
Publisher, publication year, extent ...
- Elsevier BV,2006
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-7177
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-7177URI
- https://doi.org/10.1016/j.theochem.2006.06.042DOI
Supplementary language notes
- Language:English
- Summary in:English
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- SwePubSwePub
Classification
Notes
- QC 20100630
- 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.
Subject headings and genre
- TEKNIK OCH TEKNOLOGIER Kemiteknik hsv//swe
- ENGINEERING AND TECHNOLOGY Chemical Engineering hsv//eng
- Hydrogen bond energies; Drug molecules; Density functional theory
- Chemical engineering
- Kemiteknik
Added entries (persons, corporate bodies, meetings, titles ...)
- Mikkelsen, Kurt V.Department of Chemistry, University of Copenhagen (author)
- Luo, YiKTH,Teoretisk kemi(Swepub:kth)u126eitw (author)
- Garberg, PerBiovitrum AB, Stockholm (author)
- Ågren, HansKTH,Teoretisk kemi(Swepub:kth)u1l2s96v (author)
- KTHTeoretisk kemi (creator_code:org_t)
Related titles
- In:Journal of Molecular Structure: Elsevier BV776:1-3, s. 61-680022-28601872-80140166-1280
Internet link
- http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TGT-4KCH72P-2&_user=4478132&_coverDate=11%2F20%2F2006&_rdoc=1&_fmt=&_orig=search&_sort=d&view=c&_acct=C000034958&_version=1&_urlVersion=0&_userid=4478132&md5=48864e61947520b854ad1773dec8624dScienceDirect
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-7177
- https://doi.org/10.1016/j.theochem.2006.06.042
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