Results 81 to 90 of about 1,051,029 (290)

Multiphilic Descriptor for Chemical Reactivity and Selectivity

, 2016
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbé, (J. Phys. Chem. A 2005, 109, 205), we propose
V. Subramanian (1475209), M. Elango (2146006), R. Parthasarathi (515488), A. Toro-Labbé (2475451), D. R. Roy (2475463), J. Padmanabhan (2475460), B. S. Krishnamoorthy (2475454), P. K. Chattaraj (2345308), S. Gutierrez-Oliva (2475457)   +8 more
core   +1 more source

L‐aspartate oxidase provides new insights into fumarate reduction in anaerobic darkness in Synechocystis sp. PCC6803

FEBS Letters, EarlyView.
Synechocystis strains deficient in succinate dehydrogenase (SDH) secrete more succinate than the WT under dark anaerobic conditions, supporting that SDH then primarily acts as SDH, not as a fumarate reductase. L‐aspartate oxidase (Laspo) from Synechocystis is functional under anaerobic conditions, reducing fumarate to succinate.
Kateryna Kukil, Jeffrey A. Hawkes, Cecilia Blikstad, Pia Lindberg   +3 more
wiley   +1 more source

Safe-by-redesign guidance for toxic industrial chemicals using explainable artificial intelligence: Introducing the DETOX-QSAR model

Scientific Reports
Toxic industrial chemicals (TICs) are dual-use agents with potential for immediate and lethal inhalation toxicity upon exposure. This study first introduced the Descriptor-Engineered Transition to Non-Toxicity via QSAR (DETOX-QSAR) model, a tool for ...
Feyza Kelleci̇ Çeli̇k, Seyyide Doğan
doaj   +1 more source

Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

Physical Chemistry Chemical Physics, 2008
In this work, the dual descriptor of chemical reactivity, an electronic density-based index, is used to study both the regioselectivity and the stereoselectivity of Diels-Alder reactions. The descriptor has been designed to simultaneously delineate the nucleophilic and electrophilic sites within a molecule.
Morell, Christophe, Ayers, Paul W., Grand, André, Gutiérrez Oliva, Soledad, Toro Labbé, Alejandro   +4 more
openaire   +5 more sources

Feedback Nash Equilibria for Linear Quadratic Descriptor Differential Games [PDF]

In this note we consider the non-cooperative linear feedback Nash quadratic differential game with an infinite planning horizon for descriptor systems of index one. The performance function is assumed to be indefinite.
Salmah, Y., Engwerda, J.C.
core  

RNA‐related functions of BRCA2 in transcription, replication, and genome stability

FEBS Letters, EarlyView.
Beyond its role in homologous recombination, BRCA2 regulates R‐loop homeostasis, DNA–RNA hybrid resolution, RNA polymerase II dynamics, and transcriptional activation. Disruption of any of these functions can contribute to genome instability, inflammatory signaling, and tumorigenesis. BRCA2 is a central tumor suppressor protein best known for its roles
Lucia Alvaro‐Aranda, Sreerama Chaitanya Sridhara, Aura Carreira   +2 more
wiley   +1 more source

Application of dual descriptor to understand the activity of Cu/ZrO₂ catalysts in the water gas shift reaction

, 2017
A comparative theoretical study applying Dual Descriptor has been performed using Water Gas Shift reaction, catalyzed by copper supported on monoclinic and tetragonal zirconia.
Calatayud, Monica, Luisa Ceron, Maria, Cerón, María Luisa   +2 more
core   +1 more source

Artificial molecular machines and motors—Design and control of nanoscale motion

FEBS Letters, EarlyView.
Molecules are constantly moving because of thermal fluctuations, but random motion alone cannot be exploited to perform directional tasks. Artificial molecular machines use chemical, electrical, or light energy to bias this motion. Molecular shuttles, rotary motors, and supramolecular pumps illustrate how nanoscale movement can be controlled and ...
Leonardo Andreoni, Alberto Credi
wiley   +1 more source

The heterodimeric amino acid transporters (HAT) of the SLC7/SLC3 family: A structure−function relationships and relevance to human pathology

FEBS Letters, EarlyView.
Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise, Tiziano Mazza, Raffaella Scanga, Lara Console, Michele Galluccio, Cesare Indiveri   +5 more
wiley   +1 more source

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

Physical Chemistry Chemical Physics, 2013
This work deals with the Fukui and dual reactivity descriptors within the framework of the spin-polarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Nα + Nβ and with respect to the spin number NS = Nα-Nβ have been formulated by means of ...
Alcoba, Diego Ricardo, Lain, Luis, Torre, Alicia, Oña, Ofelia Beatriz, Chamorro, Marcelo Eduardo   +4 more
openaire   +5 more sources