Journal of chemical theory and computation | VOL. 18
Read

Fragment Localized Molecular Orbitals

Publication Date Jul 27, 2022

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.

Concepts

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

Round-ups are the summaries of handpicked papers around trending topics published every week. These would enable you to scan through a collection of papers and decide if the paper is relevant to you before actually investing time into reading it.

Climate change Research Articles published between Sep 12, 2022 to Sep 18, 2022

R DiscoverySep 19, 2022
R DiscoveryArticles Included:  5

Rainfall projections from the Coupled Model Intercomparison Project (CMIP) models are strongly tied to projected sea surface temperature (SST) spatial...

Read More

Coronavirus Pandemic

You can also read COVID related content on R COVID-19

R ProductsCOVID-19

ONE PROBLEM . ONE PURPOSE . ONE PLACE

Creating the world’s largest AI-driven & human-curated collection of research, news, expert recommendations and educational resources on COVID-19

COVID-19 Dashboard

Disclaimer: 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 Copyright Law.