АННОТАЦИЯ
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 nanoparticle) 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. Quantum-chemical 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 quasi-harmonic approximation using molecular dynamics. © 2010 Pleiades Publishing, Ltd.
ЦИТАТА
Molecular modeling methods for supramolecular complexes: A hierarchical approach / F.V. Grigor'ev, A.N. Romanov, D.N. Laikov, S.N. Zhabin, V.B. Sulimov, A.Y. Golovacheva, I.V. Oferkin, A.V. Sulimov, M.V. Bazilevskii, A.A. Bagatur'yants, M.V. Alfimov // Nanotechnologies in Russia. – 2010. – Т. 5. – № 5-6. – P. 290-298
