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

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 c omplexation seems to be important in the p-series. Solvation effects depend on the force field used. While AMBER* stabilizes more the separated molecu les, MM3* favors the inclusion complex; computed dissociation constants cha nge accordingly. (C) 2000 Elsevier Science B.V. All rights reserved.