Results 71 to 80 of about 12,411,912 (281)

All-electron density functional theory and time-dependent density functional theory with high-order finite elements [PDF]

, 2009
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are
Puska, Martti J., Martti Puska, Havu, Ville, Lehtovaara, Lauri, Ville Havu, Lauri Lehtovaara, Puska, Martti   +6 more
core   +1 more source

Synthesis, Molecular Electron Density Theory Study, Molecular Docking, and Pharmacological Evaluation of New Coumarin–Sulfonamide–Nitroindazolyl–Triazole Hybrids as Monoamine Oxidase Inhibitors [PDF]

Int J Mol Sci
Inhibitors of monoamine oxidases (MAOs) are of interest for the treatment of neurodegenerative disorders and other human pathologies. In this frame, the present work describes different synthetic strategies to obtain MAO inhibitors via the coupling of ...
Eddahmi M, La Spada G, Domingo L, Vergoten G, Bailly C, Catto M, Bouissane L.   +6 more
europepmc   +2 more sources

BCG vaccination potentiates oxidative phosphorylation in neonatal myeloid‐derived suppressor cells

FEBS Open Bio, EarlyView.
BCG vaccination enhances oxidative phosphorylation in neonatal MDSCs, impairing their immunosuppressive function. It upregulates electron transport chain genes and mitochondrial activity, increasing ATP and oxygen consumption. Pharmacological OXPHOS inhibition partially restores suppressive capacity, confirming causality.
Yingying Chen, Hui Li
wiley   +1 more source

Density-Corrected Density Functional Theory for Molecular Properties

Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917), Pierpaolo Morgante (5733941)   +1 more
core   +1 more source

Understanding the domino reaction between 1-diazopropan-2-one and 1,1-dinitroethylene. A molecular electron density theory study of the [3 + 2] cycloaddition reactions of diazoalkanes with electron-deficient ethylenes

, 2017
The domino reaction between 1-diazopropan-2-one and 1,1-dinitroethylene yielding a pyrazole and a gem-dinitrocyclopropane has been studied using molecular electron density theory.
Luis R. Domingo, Saeedreza Emamian, Mar Ríos-Gutiérrez   +2 more
core   +1 more source

Selective elimination of quiescent cancer cells by dequalinium chloride via ROS‐mediated ferroptosis

FEBS Open Bio, EarlyView.
Dequalinium chloride (DQ) selectively eliminates quiescent cancer cells (QCCs) by amplifying mitochondrial ROS. QCCs exhibit elevated basal ROS and limited redox‐buffering capacity, making them vulnerable to further ROS increases. DQ‐induced ROS exceeds the tolerance threshold, triggering lipid peroxidation and ferroptosis, whereas proliferating cells ...
Kotaro Miyamoto, Shiori Sakai, Minori Endo, Terigele, Mizuho Niibori, Taiki Morita, Yu Goto, Arisa Yoshida, Tomohiro Tanaka, Ning Lin, Takahiro Kuchimaru, Hiroyuki Nakamura, Masahiro Inoue, Shinae Kizaka‐Kondoh, Tetsuya Kadonosono   +14 more
wiley   +1 more source

Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding [PDF]

The Journal of Chemical Physics, 2012
In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)10.1063/1.3212883] as special cases.
Höfener, Sebastian, Severo Pereira Gomes, Andre, Visscher, Lucas   +2 more
openaire   +2 more sources

Characterization of the key membrane protein cytochrome Cyc2 from Ghiorsea bivora

FEBS Open Bio, EarlyView.
This study reports the first detailed biochemical analysis of Cyc2TAG1_1, a cytochrome protein involved in microbial iron oxidation. We produced and purified this enzyme in E. coli, then measured its iron‐oxidizing efficiency, and characterized its electrical and structural properties.
Josiane Azizi, Alain Dolla, Frauke Baymann, Celine Rommevaux, Latifa Elantak, Helene Gaussier, Matthieu Nouailler   +6 more
wiley   +1 more source

Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework

BMC Chemistry
Hybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were
Abdulmajeed Abdullah Alayyaf, M. Ali, Moayad Abdullah Alwehaibi, Muhanna K. Al-Muhanna, Saied M. Soliman, Mar Ríos-Gutiérrez, Matti Haukka, Assem Barakat   +7 more
doaj   +1 more source

Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications

Entropy
Information-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
doaj   +1 more source