objective(s): the novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. whereas carbon nanotubes (cnts) have been discussed for nanomedicine applications and in particular as drug delivery systems. the capability of armchair (5, 5) swcnt -based drug delivery system in the therapy of anticancer has been investigated...

The numerical accuracy of linear scaling semiempirical methods LocalSCF and MOZYME is analyzed in comparison to conventional matrix diagonalization with respect to a variety of molecular properties including conformational energy, dipole moment, atomic charges, and bond orders. Major semiempirical MNDO, AM1, PM3, and PM5 Hamiltonians were considered in the study. As the numerical tests demonstr...

An attempt is made to show in a straightforward way how a body-fixed frame may be constructed in classical and hence in quantum mechanics for a polyatomic molecule with the aid of which the vibration-rotation behavior of the molecule may be described.

conformations and electronic properties of a series of imidazobenzodiazepines are investigated by am1 semi-empirical quantum mechanics method. it is shown that substitution of cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the n5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably mor...

The reliability of three popular semiempirical quantum chemical methods (AMI, PM3, MNDO) for the treatment of tautomeric equilibria is tested in a series of five-membered nitrogen heterocycles. The known flaw of M N D O to overestimate the stability of compounds with two or more adjacent pyridine-like lone pairs is also present in AMI and to a somewhat lesser extent in PM3. Tautomeric species d...