Molecular Modeling Methods for Supramolecular Complexes:A Hierarchical Approach

摘要

An original hierarchical approach to the determination of the structure, stability, and properties of supramolecular complexes (SC) formed by two or more molecules (or molecular fragments of a nanopar ticle) based on molecular simulation methods is proposed. The structure of the constituting SC components is calculated by quantum chemistry. It is proposed to search for possible configurations of the SC using a genetic algorithm for global optimization and a classical force field for the calculation of intermolecular interactions of the SC components. Quantumchemical methods are used again to calculate the refined geometry, relative stability, and required properties of the SC. The free energy of formation can be determined within a quasiharmonic approximation using molecular dynamics.