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Results: 289

Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Front. Chem., 2022, 9, 801426
DOI: 10.3389/fchem.2021.801426
Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Helena Girame, Marc Garcia-Borràs, Ferran Feixas
Changes in Protonation States of In-Pathway Residues can Alter Ligand Binding Pathways Obtained From Spontaneous Binding Molecular Dynamics Simulations
Front. Mol. Biosci., 2022, 9, ASAP-
DOI: 10.3389/fmolb.2022.922361
Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms

Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26894
Keywords: Computational chemistry, Method development

Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu
Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity
J. Am. Chem. Soc., 2022, 144, 13344-13355
DOI: 10.1021/jacs.2c04937
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Jordi Soler, Sebastian Gergel, Cindy Klaus, StephanC. Hammer, Marc Garcia-Borràs
Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species
J. Am. Chem. Soc., 2022, 144, 15954-15968
DOI: 10.1021/jacs.2c02567
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, DavidD. Hebert, YiLin Qiu, Sidney Eichelberger, MaximeA. Siegler, Marcel Swart, MichaelP. Hendrich, Isaac Garcia-Bosch
A 4H+ /4e Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex
J. Am. Chem. Soc., 2022, 144, 16905-16915
DOI: 10.1021/jacs.2c05454
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms

Carla Calvó-Tusell, Miguel A. Maria-Solano, Sílvia Osuna, Ferran Feixas
Time Evolution of the Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase
J. Am. Chem. Soc., 2022, 144, 7146-7159
DOI: 10.1021/jacs.1c12629
Keywords: Computational chemistry, Enzyme design

Martí Gimferrer, Abdulrahman Aldossary, Pedro Salvador, Martin Head-Gordon
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
J. Chem. Theory Comput., 2022, 18, 309-322
DOI: 10.1021/acs.jctc.1c01011
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

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
Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors
J. Med. Chem., 2022, 65, 13660-13680
DOI: 10.1021/acs.jmedchem.2c00515
Keywords: Computational chemistry

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, MaríaIsabel Loza, José Brea, Belén Pérez, Clara Bartra, Coral Sanfeliu, Jordi Juárez-Jiménez, Christophe Morisseau, BruceD. Hammock, Mercè Pallàs, Santiago Vázquez, Diego Muñoz-Torrero
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
J. Med. Chem., 2022, 65, 4909-4925
DOI: 10.1021/acs.jmedchem.1c02150
Keywords: Computational chemistry

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