The development of methods for the quantum mechanical study of macromolecules has always been an important challenge in theoretical chemistry. Nowadays, the techniques proposed in this context can be used to investigate very large systems and can be subdivided into two main categories: fragmentation and embedding strategies. In this paper, by modifying and improving the local self-consistent field approach originally proposed for quantum mechanics/molecular mechanics techniques, we introduce the new multiscale embedding quantum mechanics/extremely localized molecular orbital (QM/ELMO) method. The new strategy enables treatment of chemically relevant regions of large biological molecules through usual methods of quantum chemistry while describing the remaining parts of the systems by means of frozen extremely localized molecular orbitals transferred from properly constructed libraries. Test calculations have shown the correct functioning and the high reliability of the new approach, thus anticipating its possible applications to different fields of physical chemistry, such as rational drug design and structural refinements of proteins.

Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules / G. Macetti, A. Genoni. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 123:43(2019), pp. 9420-9428. [10.1021/acs.jpca.9b08882]

Quantum Mechanics/Extremely Localized Molecular Orbital Method: A Fully Quantum Mechanical Embedding Approach for Macromolecules

G. Macetti
Primo
;
2019

Abstract

The development of methods for the quantum mechanical study of macromolecules has always been an important challenge in theoretical chemistry. Nowadays, the techniques proposed in this context can be used to investigate very large systems and can be subdivided into two main categories: fragmentation and embedding strategies. In this paper, by modifying and improving the local self-consistent field approach originally proposed for quantum mechanics/molecular mechanics techniques, we introduce the new multiscale embedding quantum mechanics/extremely localized molecular orbital (QM/ELMO) method. The new strategy enables treatment of chemically relevant regions of large biological molecules through usual methods of quantum chemistry while describing the remaining parts of the systems by means of frozen extremely localized molecular orbitals transferred from properly constructed libraries. Test calculations have shown the correct functioning and the high reliability of the new approach, thus anticipating its possible applications to different fields of physical chemistry, such as rational drug design and structural refinements of proteins.
Extremely localized molecular orbitals; Proteins; large biomolecules; QM/QM calculations; QM/ELMO
Settore CHIM/02 - Chimica Fisica
2019
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/971207
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