Molecular mechanics and molecular dynamics calculations of the β-cyclodextrin inclusion complexes with m-, and p-nitrophenyl alkanoates

Abstract

The inclusion complexes of a series of m- and p-nitrophenyl alkanoates have been studied using molecular mechanics and molecular dynamics computations. Inclusion complexes are likely to exist for the m-series while external complexation seems to be important in the p-series. Solvation effects depend on the force field used. While amber ∗ stabilizes more the separated molecules, mm3 ∗ favors the inclusion complex; computed dissociation constants change accordingly.