# Theoretical studies on the solvation of $\beta$-cyclodextrin

Linert, Wolfgang and Margl, P. (1990) Theoretical studies on the solvation of $\beta$-cyclodextrin. Accademia Peloritana dei Pericolanti Classe FF.MM.NN., 68. pp. 343-358.

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Interactions between $\beta$-cyc1odextrin (CD) and a varying number of water molecules are investigated using the “rigid molecule approximation” of the molecular mechanics $(MM)$ approach. To minimize the intermolecular interaction energy, as described by a 1-6-12 Coulomb-Lennard-Jones potential (including additional terms for H-bond formation), a Simulated Annealing procedure based on a Metropolis Monte Carlo criterion has been used. The results are discussed with respect to results obtained using $C_7$ symmetry of the $CD$ molecule and H-bond formation between water and the peripheral hydroxyl groups as initial information. The Annealing Algorithm reaches the absolute energy minimum or yields results closer to the absolute energy minimum than other methods, like Genetic Minimization or the Simplex Algorithm. The results obtained additionally may be used to calculate thermodynamic quantities of the considered system.