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2024

Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation

Authors: O. A. Stasyuk, M. Solà, A. J. Stasyuk

Journal of Materials Chemistry C, 2024, 12, 2, 685-695

DOI: 10.1039/d3tc03412g

Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

2023

Ionic liquids as modifier for the oligomerization of α-olefins to reactive poly (α-olefins) via traditional AlCl3 catalyst

Authors: Miad Mashayekhi, Leila Moballegh, Naeimeh Bahri-Laleh, Samahe Sadjadi, Albert Poater

Molecular Catalysis, 2023, 547, 113403

DOI: 10.1016/j.mcat.2023.113403

Keywords: Computational chemistry, Non-covalent interactions, Organometallics, Predictive Chemistry, Reaction mechanisms

On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

Authors: Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà

Nature Communications, 2023, 14, 1

DOI: 10.1038/s41467-023-39498-y

Keywords: Chemical bonding, Non-covalent interactions, Organometallics

Clay-supported acidic ionic liquid as an efficient catalyst for conversion of carbohydrates to 5-hydroxymethylfurfural

Authors: Samahe Sadjadi, Neda Abedian-Dehaghani, Majid M. Heravi, Xuemin Zhong, Peng Yuan, Josep Duran, Albert Poater, Naeimeh Bahri-Laleh

Journal of Molecular Liquids, 2023, 382, 121847

DOI: 10.1016/j.molliq.2023.121847

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights

Authors: Jonathan Trouvé, Purushothaman Rajeshwaran, Michele Tomasini, Antoine Perennes, Thierry Roisnel, Albert Poater, Rafael Gramage-Doria

ACS Catalysis, 2023, 13, 12, 7715-7729

DOI: 10.1021/acscatal.3c01742

Keywords: Chemical bonding, Computational chemistry, Non-covalent interactions, Predictive Chemistry, Reaction mechanisms

Harnessing the Structure and Dynamics of the Squalene‐Hopene Cyclase for (−)‐Ambroxide Production**

Authors: Andreas Schneider, Christian Curado, Thomas B. Lystbaek, Sílvia Osuna, Bernhard Hauer

Angewandte Chemie International Edition, 2023, 62, 22

DOI: 10.1002/anie.202301607

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs

Authors: Sergio Posada-Pérez, Jordi Poater, Naeimeh Bahri-Laleh, Albert Poater

Catalysts, 2023, 13, 2, 317

DOI: 10.3390/catal13020317

Keywords: Aromaticity, Computational chemistry, Nanocages, Non-covalent interactions, Supramolecular chemistry

γ-graphynes with extended polyyne chains for efficient photoinduced electron transfer in complexes with fullerenes

Authors: O.A. Stasyuk, A.A. Voityuk, M. Solà, A.J. Stasyuk

Carbon, 2023, 215, 118460

DOI: 10.1016/j.carbon.2023.118460

Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog

Authors: Mohamed Shehata, Aişe Ünlü, Javier Iglesias-Fernández, Sílvia Osuna, O Ugur Sezerman, Emel Timucin

Physical Chemistry Chemical Physics, 2023, 25, 3, 2234-2247

DOI: 10.1039/d2cp05093e

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

Authors: Daniel E. Trujillo-González, Gerardo González-García, J. Oscar C. Jiménez-Halla, Miquel Solà

Dalton Transactions, 2023, 52, 37, 13068-13078

DOI: 10.1039/d3dt02251j

Keywords: Electron and energy transfer, Excited states, Non-covalent interactions, Photovoltaic materials

Cycloaddition of CO2 to epoxides “around water”: a strategy to apply and recycle efficient water-soluble bio-based organocatalysts in biphasic media

Authors: Tharinee Theerathanagorn, Anna Vidal-López, Aleix Comas-Vives, Albert Poater, Valerio D′ Elia

Green Chemistry, 2023, 25, 11, 4336-4349

DOI: 10.1039/d2gc04589c

Keywords: Chemical bonding, Homogeneous catalysis, Non-covalent interactions, Reaction mechanisms, Sustainable catalysis

A new computational tool for interpreting the infrared spectra of molecular complexes

Authors: Alex Iglesias-Reguant, Heribert Reis, Miroslav Medveď, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2023, 25, 16, 11658-11664

DOI: 10.1039/d2cp03562f

Keywords: Chemical bonding, Computational chemistry, Method development, Non-covalent interactions, Spectroscopy

Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes

Authors: Rubén Álvarez-Yebra, Alba Sors-Vendrell, Agustí Lledó

Chemical Communications, 2023, 59, 77, 11556-11559

DOI: 10.1039/d3cc03780k

Keywords: Confined space, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

2022

pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand

Authors: Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, Bruno N. Falcone, Albert Poater

Chemistry of Materials, 2022, 34, 13, 6155-6169

DOI: 10.1021/acs.chemmater.2c01346

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase

Authors: Carla Calvó-Tusell, Miguel A. Maria-Solano, Sílvia Osuna, Ferran Feixas

Journal of the American Chemical Society, 2022, 144, 16, 7146-7159

DOI: 10.1021/jacs.1c12629

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease

Authors: Sandra Codony, Caterina Pont, Christian Griñán-Ferré, Ania Di Pede-Mattatelli, Carla Calvó-Tusell, Ferran Feixas, Sílvia Osuna, Júlia Jarné-Ferrer, Marina Naldi, Manuela Bartolini, María Isabel Loza, José Brea, Belén Pérez, Clara Bartra, Coral Sanfeliu, Jordi Juárez-Jiménez, Christophe Morisseau, Bruce D. Hammock, Mercè Pallàs, Santiago Vázquez, Diego Muñoz-Torrero

Journal of Medicinal Chemistry, 2022, 65, 6, 4909-4925

DOI: 10.1021/acs.jmedchem.1c02150

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy

Authors: Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski

The Journal of Organic Chemistry, 2022, 87, 22, 15159-15165

DOI: 10.1021/acs.joc.2c01660

Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors

Authors: Sandra Codony, José M. Entrena, Carla Calvó-Tusell, Beatrice Jora, Rafael González-Cano, Sílvia Osuna, Rubén Corpas, Christophe Morisseau, Belén Pérez, Marta Barniol-Xicota, Christian Griñán-Ferré, Concepción Pérez, María Isabel Rodríguez-Franco, Antón L. Martínez, M. Isabel Loza, Mercè Pallàs, Steven H. L. Verhelst, Coral Sanfeliu, Ferran Feixas, Bruce D. Hammock, José Brea, Enrique J. Cobos, Santiago Vázquez

Journal of Medicinal Chemistry, 2022, 65, 20, 13660-13680

DOI: 10.1021/acs.jmedchem.2c00515

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Estimating conformational heterogeneity of tryptophan synthase with a template‐based Alphafold2 approach

Authors: Guillem Casadevall, Cristina Duran, Miquel Estévez‐Gay, Sílvia Osuna

Protein Science, 2022, 31, 10

DOI: 10.1002/pro.4426

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

2021

Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2

Authors: Julia Wessel, Giovanna Petrillo, Miquel Estevez‐Gay, Sandra Bosch, Margarita Seeger, Willem P. Dijkman, Javier Iglesias‐Fernández, Aurelio Hidalgo, Isabel Uson, Sílvia Osuna, Anett Schallmey

The FEBS Journal, 2021, 288, 15, 4683-4701

DOI: 10.1111/febs.15777

Keywords: Biocatalysis, Molecular Dynamics, Non-covalent interactions

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