A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution.
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.
Bondesson
Laban
L
Department of Theoretical Chemistry, Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Rudberg
Elias
E
Luo
Yi
Y
Sałek
Paweł
P
D001241:Aspirin / Q000737:chemistry; D002110:Caffeine / Q000737:chemistry; D004583:Electrons; D007052:Ibuprofen / Q000737:chemistry; D008432:Mathematical Computing; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D004364:Pharmaceutical Preparations; D012997:Solvents; D014867:Water; D002110:Caffeine; D001241:Aspirin; D007052:Ibuprofen