Results 41 to 50 of about 7,750,015 (291)

An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function [PDF]

, 2013
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning ...
Lain, Luis, Torre, Alicia, Oña, Ofelia Beatriz, Alcoba, Diego Ricardo, Tiznado, William   +4 more
core   +1 more source

Electron Microscopy Techniques for Investigating Structure and Composition of Hair-Cell Stereociliary Bundles

Frontiers in Cell and Developmental Biology, 2021
Hair cells—the sensory cells of the vertebrate inner ear—bear at their apical surfaces a bundle of actin-filled protrusions called stereocilia, which mediate the cells’ mechanosensitivity.
Maryna V. Ivanchenko, Artur A. Indzhykulian, David P. Corey   +2 more
doaj   +1 more source

Microbiome‐blood–brain barrier interactions in aging — mechanisms and therapeutic potential

FEBS Letters, EarlyView.
Aging reshapes the gut microbiome (↓SCFA‐producing commensals; ↑pro‐inflammatory outputs), shifting circulating metabolites (↓SCFAs; ↑LPS, ↑TMAO, ↑PAA) that act at the BBB to increase nonspecific transcytosis, alter transport, and promote astrocyte reactivity, heightening brain vulnerability.
Daniel Cuervo‐Zanatta, Hari Baskar Balasubramanian, Amir Pasokh, Marietta Zille   +3 more
wiley   +1 more source

The Mechanism of Boron–Carbon Bond Formation in the DA Reaction of the Pyridine Adduct of Borabenzene with Acetylene: A Topological Analysis of the ELF Function and Catastrophe Theory

Molecules
The mechanism of the DA cycloaddition reaction between the pyridine adduct of borabenzene and acetylene has been investigated using topological analysis of the electron localization function (ELF) and catastrophe theory (bonding evolution theory, BET ...
Slawomir Berski
doaj   +1 more source

Perubahan Panjang Lokalisasi dan Kerapatan Keadaan Elektron pada Molekul DNA Poli(dA)-Poli(dT) Karena Medan Magnet

Jurnal Fisika Flux, 2018
The localization length and the Density Of State (DOS) of electron in a Poly(dA)-Poly(dT) DNA molecule at two temperatures have been calculated for several values of magnetic field. The calculation are carried out on a DNA molecule model that consists of
Efta Yudiarsah, Andi Muhammad Risqi
doaj   +1 more source

Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF)

, 2015
Topological analysis of the electron localization function (ELF) has been carried out for the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules using the wave function approximated by the CCSD, MP2, and DFT(B3LYP, M062X) methods including zero-order ...
Gordon, A. J., Berski, S., Makarewicz, E.   +2 more
core   +1 more source

Structure‐forward targeting of claudins with synthetic binders

FEBS Letters, EarlyView.
Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
wiley   +1 more source

Nutrient/TOR signaling controls adipose mitochondrial transcription factor A (TFAM) to regulate organismal growth in Drosophila

FEBS Letters, EarlyView.
Animals must match their growth rate to available nutrients. We show that in Drosophila larvae, the nutrient‐sensing TOR kinase controls growth by regulating levels of TFAM, a key regulator of mitochondrial function, in the adipose tissue. When nutrients are abundant, high TOR activity suppresses TFAM, lowering mitochondrial bioenergetic activity and ...
Shrivani Sriskanthadevan‐Pirahas, Shahoon Khan, Abhishek Sharma, Byoungchun Lee, Savraj S. Grewal   +4 more
wiley   +1 more source

Density Functional Theory Analysis of Interatomic Force and Frontier Orbital Composition of Cluster ConMoS(n＝1-5)

Taiyuan Ligong Daxue xuebao
Purposes In order to obtain additional microstructural information on the ConMoS(n＝1-5) cluster and establish a theoretical foundation for subsequent investigations of its electronic properties and catalytic performance, the atomic interaction ...
WANG Zhiyao, FANG Zhigang, WANG Jie, LIU Li’e, MAO Zhilong, WU Tinghui, SONG Jia   +6 more
doaj   +1 more source

The Electron Localization Function in Excited States: The Case of the Ultra-Fast Proton Transfer of the Salicylidene Methylamine [PDF]

, 2019
The physical characterization of the chemical bond in the ground state has been a central theme to theoretical chemistry. Among many techniques, quantum chemical topology (QCT) has emerged as a robust technique to understand the features of the chemical ...
Patricio, Fuentealba, Carlos, Cardenas, Boris, Maulen, Andrea, Echeverri, Tatiana, Gómez   +4 more
core   +1 more source