Journal of chemical theory and computation | VOL. 18

Fragment Localized Molecular Orbitals

Publication Date Jul 27, 2022


We introduce the concept of fragment localized molecular orbitals (FLMOs), which are Hartree-Fock molecular orbitals localized in specific fragments constituting a molecular system. In physical terms, we minimize the local electronic energies of the different fragments, at the cost of maximizing the repulsion between them. To showcase the approach, we rationalize the main interactions occurring in large biological systems in terms of interactions between the fragments of the system. In particular, we study an anticancer drug intercalated within DNA and retinal in anabaena sensory rhodopsin as prototypes of molecular systems embedded in biological matrixes. Finally, the FLMOs are exploited to rationalize the formation of two oligomers, prototypes of amyloid diseases, such as Parkinson and Alzheimer.


Anabaena Sensory Rhodopsin Large Biological Systems Physical Terms Terms Of Interactions Biological Matrixes Molecular System Molecular Systems Molecular Orbitals Energies Of Fragments Hartree-Fock Orbitals

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