SOLVENT EFFECT ON THE CONFORMATION OF THE HOECHST-33258 AGENT

The conformational preferences of the Hoechst 33258 agent were studied with ab initio, semiempirical molecular orbital, electrostatic calcul ations and by Monte Carlo free energy simulations with explicit solven t representation using the adaptive umbrella sampling method. The semi empirical approach to calculating the solvation free energies was foun d in qualitative agreement with the Monte Carlo result. The optimal co nformation in the solvent was found to be close to the previously calc ulated optimal conformation for binding. (C) 1997 Elsevier Science B.V .