Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
