Results 41 to 50 of about 1,460 (136)

Isostructural Analysis in Proposed Crystallization Mechanisms at the Molecular Level of Methyl 4‐bromobenzoate and Methyl 4‐iodobenzoate

Helvetica Chimica Acta, EarlyView.
Proposed molecular‐level crystallization mechanisms for halogenated aryl esters were developed based on theoretical energetic and topological data regarding intermolecular and supramolecular interactions. Energetic analysis was used to determine the hierarchy of interactions guiding supramolecular structure growth along the three axes, as well as to ...
Patrick Teixeira Campos, Isabella Burchardt Ferreira, Rubia Mara Siqueira da Silva   +2 more
wiley   +1 more source

Minimum conditions for accurate modeling of urea production via co-electrolysis

Communications Chemistry, 2023
Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea.
Ricardo Urrego-Ortiz, Santiago Builes, Francesc Illas, Stefan T. Bromley, Marta Costa Figueiredo, Federico Calle-Vallejo   +5 more
doaj   +1 more source

Topliss‐Guided Optimization of Acetanilide‐Based Soluble Epoxide Hydrolase Inhibitors: Exploring the Pentafluorosulfanyl Group as a Potency‐Enhancing Motif

ChemMedChem, Volume 21, Issue 16, 27 August 2026.
Can an amide analog retain the high potency of the classic urea motif in soluble epoxide hydrolase inhibitors? Through a single unconventional switch, the introduction of the underexplored pentafluorosulfanyl group into an amide analog of TPPU, the authors restored high inhibitory potency.
Alba López‐Ruiz, Eugènia Pujol, Cristian Ramos, Valeria Rizzo, Christophe Morisseau, Cristina Val, Tiziana Ginex, Javier Vázquez, Sandra Codony, Andreea L. Turcu, Belén Pérez, Elena Sáez, Antonio Pineda‐Lucena, Bruce D. Hammock, F. Javier Luque, M. Isabel Loza, José Brea, Santiago Vázquez   +17 more
wiley   +1 more source

DFT in catalysis: Complex equations for practical computing applications in chemistry

Digital Chemical Engineering
Density Functional Theory (DFT) has become the cornerstone of modern computational catalysis, providing a practical balance between accuracy and efficiency in describing molecular structure, bonding, and reactivity.
Artur Brotons Rufes, Sergio Posada Pérez, Albert Poater   +2 more
doaj   +1 more source

Accurate Prediction of Adsorption and Diffusion Energies of Single Metal Atoms Supported on MXenes from Machine Learning

npj 2D Materials and Applications
Single atom catalysts (SACs) are frontier composites maximizing the active phase activity, but require stabilization. This study conducted a high-throughput analysis of 54 pristine MXenes as supports for the 30 3d, 4d, and 5d transition metals (TMs ...
Daniel Dolz, Sara Pibernat, Ángel Morales-García, Francesc Viñes, Francesc Illas   +4 more
doaj   +1 more source

Bis-Phenoxo-Cu^II₂ Complexes: Formal Aromatic Hydroxylation via Aryl-Cu^III Intermediate Species

Molecules, 2020
Ullmann-type copper-mediated arylC-O bond formation has attracted the attention of the catalysis and organometallic communities, although the mechanism of these copper-catalyzed coupling reactions remains a subject of debate.
Xavi Ribas, Raül Xifra, Xavier Fontrodona   +2 more
doaj   +1 more source

Identification of a Benzenesulfonylpiperazine Derivative With In Vivo Efficacy Against Visceral Leishmaniasis

Chemical Biology &Drug Design, Volume 108, Issue 2, August 2026.
This work highlights the satisfactory pharmacokinetic profile of two benzenesulfonylpiperazine lead candidates, followed by in vivo assessment in a murine model of visceral leishmaniasis. This assessment identified compound 2 as moderately active at a lower dose, but its efficacy increased at higher doses, though with concerns regarding safety.
Thibault Joseph William Jacques Dit Lapierre, Mariza Gabriela Faleiro de Moura Lodi Cruz, Guilherme Freitas de Lima Hercos, Rafael Consolin Chelucci, Simone Michelan‐Duarte, Gisele Barbosa, Analu R. Costa, Miguel Angel Chávez‐Fumagalli, Paula Derksen Macruz, Eduardo Jorge Pilau, Leonardo L. G. Ferreira, Adriano D. Andricopulo, Silvane Maria Fonseca Murta, Celso de Oliveira Rezende Júnior   +13 more
wiley   +1 more source

Investigation of Substrate Specificity in 5‐Keto‐4‐Deoxy‐Glucarate Dehydratase and 2‐Keto‐3‐Deoxy‐L‐Arabinonate Dehydratase

ChemBioChem, Volume 27, Issue 14, 29 July 2026.
5‐Keto‐4‐deoxy glucarate dehydratase and 2‐keto‐3‐deoxy‐L‐arabinonate dehydratase share many similarities like structure, reaction mechanism, and their generated product, but exhibit very high substrate specificity. Here, we explore the evolutionary development of this specificity in the context of the enzyme superfamily and attempt to find promiscuous
Kathrin Hörnschemeyer, Esther Pruna, Sílvia Osuna, Mikael Boden, Volker Sieber   +4 more
wiley   +1 more source

Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

Nature Communications, 2021
Connecting conformational dynamics and epistasis has so far been limited to a few proteins and a single fitness trait. Here, the authors provide evidence of positive epistasis on multiple catalytic traits in the evolution and dynamics of engineered ...
Carlos G. Acevedo-Rocha, Aitao Li, Lorenzo D’Amore, Sabrina Hoebenreich, Joaquin Sanchis, Paul Lubrano, Matteo P. Ferla, Marc Garcia-Borràs, Sílvia Osuna, Manfred T. Reetz   +9 more
doaj   +1 more source

El cambio climático y la química computacional: una perspectiva molecular

Revista de Química, 2017
Ante la evidente necesidad de comprender los frecuentes cambios negativos que experimenta el planeta Tierra en los suelos, los ríos y la atmosfera y con la idea de intentar mitigar el cambio climático, aparece la química computacional como una rama de ...
Cristian Buendía-Atencio, Vaneza Lorett-Velásquez   +1 more
doaj