Results 41 to 50 of about 1,455 (136)

Mapping Functionally Relevant Tractable Lysines of Challenging Protein Targets by Covalent Fragment Screening

ChemBioChem, Volume 27, Issue 11, 15 June 2026.
Screening a lysine‐targeting covalent fragment library against challenging protein targets revealed suitable warheads and characterized binding sites for the development of targeted covalent ligands. Covalent fragment screening has become an established strategy for identifying targetable amino acid residues or viable chemical starting points against ...
Noémi Csorba, Péter Ábrányi‐Balogh, Zoltán Orgován, Tibor Viktor Szalai, György G. Ferenczy, Levente Kollár, Nikolett Péczka, Tímea Imre, József Simon, Pál Szabó, Gitta Schlosser, Martina Hrast, Stanislav Gobec, Varbina Ivanova, Carles Galdeano, Aleksandra Kopranovic, Marc Neumann, Franz‐Josef Meyer‐Almes, György Miklós Keserű   +18 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

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

Decoding Transmetalation in Miyaura Borylation: The Hidden Chemistry of Bis(pinacolato) Diboron and Base Effects

Advanced Synthesis &Catalysis, Volume 368, Issue 11, 3 June 2026.
DFT analysis of the Pd(IMesMe)(cin)Cl precatalyst in Miyaura borylation of aryl chlorides clarifies key mechanistic steps. The second base equivalent directly participates, while B2Pin2 activation involves Pd coordination rather than independent cleavage.
Massimo Christian D’Alterio, Eugenio Romano, Leandros P. Zorba, Gianluca Carì, Giovanni Talarico, Steven P. Nolan, Albert Poater   +6 more
wiley   +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

Cruzain Inhibitors for Chagas Disease: Anticorrelated Optimisation Landscapes and the Multiparametric Path to Clinical Candidates

Chemical Biology &Drug Design, Volume 107, Issue 6, June 2026.
Three decades of cruzain‐targeted drug discovery have yielded 215 sub‐micromolar inhibitors but no clinical candidates. This review diagnoses a systemic translational failure driven by single‐parameter optimisation and proposes a multiparametric framework integrating enzymatic potency, cathepsin selectivity, intracellular exposure, and metabolic ...
Caroline Rodrigues Chaves dos Reis, Hellen Valério Chaves Moura de Souza, Lidia Corrêa Parra, Guilber Valério Chaves Moura de Souza, Bruna Costa Zorzanelli, Nubia Boechat, Lucas Villas Bôas Hoelz, Tácio Vinício Amorim Fernandes   +7 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

Modifying def2‐TZVPP: A Minimal Diffuse Addition for Reliable ΔE Versus ρ(BCP) Relationships in H‐Bonded Systems

Journal of Computational Chemistry, Volume 47, Issue 14, 30 May 2026.
Minimal hydrogen‐centered diffuse functions improve the description of the hydrogen‐bond critical point. ABSTRACT Basis set quality has a relevant role in the electronic structure description of hydrogen‐bonded (H‐bonded) systems, particularly for properties sensitive to the electron density in low‐density intermolecular regions.
Murillo H. Queiroz, Tiago V. Alves, Diego F. S. Paschoal, Roberto Rivelino   +3 more
wiley   +1 more source

Arene Incorporation and Ring Expansion in the Thermal Decomposition of a Divanadium(III) Complex With Four Bridging Methyl Groups

Chemistry – A European Journal, Volume 32, Issue 20, 27 May 2026.
Thermolysis of [{VCp*(µ‐CH3)2}2] (Cp* = η5‐C5Me5) in hexane leads to a tetranuclear cube‐type methylidene complex [{VCp*(µ3‐CH2)}4], while in benzenic solvents C6H5R produces the formal insertion of a CH fragment into the six‐membered aromatic ring of a solvent molecule to give trovacene derivatives with η7‐cycloheptatrienyl ligands [VCp*(η7‐C7H6R ...
Adrián Calvo‐Molina, Rodrigo González‐Prieto, Jesús Jover, Adrián Pérez‐Redondo, José Luis Priego, Carlos Yélamos   +5 more
wiley   +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
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