A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution
2007 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 111, no 34, 10320-10328 p.Article in journal (Refereed) Published
Solvent-solute interaction energies for three well-known drug molecules in water solution are computed at the Hartree-Fock and B3LYP density functional theory levels using a linear scaling technique, which allows one to explicitly include in the model water molecules up to 14 A away from the solute molecule. The dependence of calculated interaction energies on the amount of included solvent has been examined. It is found that it is necessary to account for water molecules within an 8 A radius around the drug molecule to reach the saturated solvent interaction level. Effects of electron correlation and basis set on solvent-solute interaction energies are discussed.
Place, publisher, year, edition, pages
2007. Vol. 111, no 34, 10320-10328 p.
Density functional theory; Electron correlations; Solutions; Solvents; Water
IdentifiersURN: urn:nbn:se:kth:diva-7741DOI: 10.1021/jp0726211ISI: 000248929900035ScopusID: 2-s2.0-34548558980OAI: oai:DiVA.org:kth-7741DiVA: diva2:12858
QC 201006302007-12-042007-12-042010-08-24Bibliographically approved