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- W4288051917 abstract "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." @default.
- W4288051917 created "2022-07-28" @default.
- W4288051917 creator A5060833721 @default.
- W4288051917 creator A5068845938 @default.
- W4288051917 date "2022-07-27" @default.
- W4288051917 modified "2023-10-11" @default.
- W4288051917 title "Fragment Localized Molecular Orbitals" @default.
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- W4288051917 doi "https://doi.org/10.1021/acs.jctc.2c00359" @default.
- W4288051917 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35895631" @default.
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