The analytic gradient is derived for the frozen domain formulation of the fragment molecular orbital (FMO) method combined with the polarizable continuum model. The accuracy is tested in comparison to ...

Biochemical recognition processes mediated through π-stacking interactions are a potential target for rational drug synthesis. A combination of electrostatic, hydrophobic, solvation, charge-transfer, ...

This effectively polarizes the carboxylate scaffold to both shorten the C–C bond and weaken the C–O bonds as electron density is drawn into the antibonding molecular orbitals of the -CO 2– group (56).