Results 91 to 100 of about 430,808 (292)

First-principles modelling of molecular single-electron transistors

, 2010
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime.
Brandbyge M., Cerdá J., Chulkov E., Corbel S., Emberly E. G., Kaasbjerg K., Kienle D., Kienle D., Kubatkin S., Kurt Stokbro, Lang N. D., Lias S. G., Magoga M., Neaton J. B., Neugebauer J., Perdew J. P., Pogulay A. V., Riviére J. C., Soler J. M., Taylor J., Tosatti E., Xue Y., Zahid F.   +22 more
core   +1 more source

Sudden anaerobization in Amphibacillus xylanus increases intracellular labile ferrous iron and inhibits cell growth

FEBS Open Bio, EarlyView.
Abruptly changing from aerobic to anaerobic conditions (sudden anaerobization) induced growth inhibition and a significant increase in intracellular labile ferrous iron in the aerotolerant anaerobe Amphibacillus xylanus. We found that free flavins mediate efficient electron transfer from NADH to ferric iron under anaerobic conditions, suggesting that ...
Shinya Kimata, Yoichi Sakai, Keisuke Tanaka, Etsuro Yoshimura, Ken Kitano, Morio Ishikawa, Tadahiro Nakamoto, Tsutomu Takayama, Hirofumi Inoue, Kaho Nomura, Tomonori Suzuki, Masataka Uchino, Akira Abe, Youichi Niimura   +13 more
wiley   +1 more source

Electronic Peculiarities of a Self-Assembled M₁₂L₂₄ Nanoball (M = Pd⁺², Cr, or Mo)

Molecules, 2019
We use molecular mechanics and DFT calculations to analyze the particular electronic behavior of a giant nanoball. This nanoball is a self-assembled M12L24 nanoball; with M equal to Pd+2; Cr; and Mo. These systems present an extraordinarily large cavity;
Roxana Mitzayé del Castillo, Roberto Salcedo, Ana Martínez, Estrella Ramos, Luis Enrique Sansores   +4 more
doaj   +1 more source

Cyclic azapeptide CD36 ligand attenuates cardiac injury and reduces long‐chain fatty acid accumulation after myocardial ischemia–reperfusion in mice

FEBS Open Bio, EarlyView.
In a murine model of myocardial ischemia and reperfusion (MI/R), the CD36 azapeptide ligand MPE‐298 reduces cardiac injury and transiently lowers left ventricular long‐chain fatty acids (LCFAs) accumulation 3 h after reperfusion, accompanied by a decrease of oxidative stress and inflammation‐associated genes' expression in the heart and adipose tissue.
Jade Gauvin, Naghme Radmannia, David N. Huynh, Liliane Ménard, Caroline Daneault, Maïté Veilleux, Ahsanullah Ahsanullah, André C. Carpentier, William D. Lubell, Matthieu Ruiz, Huy Ong, Sylvie Marleau, Simon‐Pierre Gravel   +12 more
wiley   +1 more source

EVALUATION OF FERROCENYLMETHYLNUCLEOBASES DERIVATIVES INTERACTING WITH DNA: INSIGHTS FROM ELECTROCHEMICAL, SPECTROSCOPIC, DFT CALCULATION, MOLECULAR DOCKING AND MOLECULAR DYNAMIC SIMULATIONS

Studia Universitatis Babes-Bolyai Chemia
This study investigates the binding of ferrocenylmethyl nucleobase derivatives to DNA through electrostatic interactions, employing a combination of experimental and theoretical approaches to elucidate binding mechanisms and explore their potential for ...
Mohammed Larbi Ben AMOR, Elhafnaoui LANEZ, Yahia BEKKAR, Aicha ADAIKA, Touhami LANEZ, Kaouther NESBA, Lazhar BECHKI   +6 more
doaj   +1 more source

Exploring the Co-Crystallization Landscape of One-Dimensional Coordination Polymers Using a Molecular Electrostatic Potential-Driven Approach. [PDF]

Cryst Growth Des, 2023
Mišura O, Kodrin I, Borovina M, Pisačić M, De Silva V, Aakeröy CB, Đaković M.   +6 more
europepmc   +1 more source

Risk Prediction Models for Recurrence After Curative Treatment of Early‐Stage or Locally Advanced Lung Cancer: A Systematic Review

Aging and Cancer, EarlyView.
This systematic review synthesizes prognostic models for survival and recurrence in resected non‐small cell lung cancer. While many models demonstrate moderate to good discrimination, few are externally validated and reporting quality is variable, limiting clinical applicability and highlighting the need for robust, transparent model development ...
Evangeline Samuel, S. Tissera, E. Paul, J. Zalcberg, R. G. Stirling   +4 more
wiley   +1 more source

Bluues_cplx: Electrostatics at Protein–Protein and Protein–Ligand Interfaces

Molecules
(1) Background: Electrostatics plays a capital role in protein–protein and protein–ligand interactions. Implicit solvent models are widely used to describe electrostatics and complementarity at interfaces.
Miguel Angel Soler, Rayyan Bassem Adel Yakout, Ozge Ozkilinc, Gennaro Esposito, Walter Rocchia, Christian Klein, Federico Fogolari   +6 more
doaj   +1 more source

The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation

, 2013
The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood.
Beu, Titus, Horvath, Lorand, Manghi, Manoel, Palmeri, John   +3 more
core   +4 more sources

Developmental, Neuroanatomical and Cellular Expression of Genes Causing Dystonia

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Dystonia is one of the most common movement disorders, with variants in multiple genes identified as causative. However, an understanding of which developmental stages, brain regions, and cell types are most relevant is crucial for developing relevant disease models and therapeutics.
Darren Cameron, Nicholas E. Clifton, Daniel Cabezas de la Fuente, Peter Holmans, Nicholas J. Bray, Kathryn J. Peall   +5 more
wiley   +1 more source