Molecular Modeling Studies on Molecular Recognition: Crown Ethers, Cryptands and Cryptates. From Static Modelsin vacuoto Dynamical Models in Solution

Abstract

Molecular Mechanics, Monte Carlo and Molecular Dynamics simulations on free and complexed crown ethers, on bicyclic cryptands and cryptates provide deeper insights into their conformational and recognition properties and allow to address the questions of preorganisation, complementarity, and binding selectivity. Alternatively, references to experimental data allow to outline present theoretical and computational limitations. Of particular interest are the microscopic pictures obtained in solution, which demonstrate the importance of solvent and environment effects on the precise structure of free and complexed receptors, and on their dynamics. Quantitative insights into relative free energies in solution represents a most promising breakthrough for computational studies in molecular recognition.