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).

Methodical problems of coarse-grained-type molecular dynamics, namely, rigid-body molecular dynamics (RB MD), are studied by investigating the dynamics of nanosized molecular vehicles called nanocars ...