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Publications
Results: 27
Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation of
J Comput Chem, 2023, 44, 268-277
DOI: 10.1002/jcc.26884Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis
Rubén Álvarez-Yebra, Ricard López-Coll, Pere Galán-Masferrer, Agustí Lledó
Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand
Org. Lett., 2023, [], ASAP-
DOI: 10.1021/acs.orglett.3c00463Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry
Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872HKeywords: Computational chemistry, Confined space, Reaction mechanisms
Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs, Xavi Ribas
Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via supramolecular mask strategy
Cell Reports Physical Science, 2022, 3, 100992-
DOI: 10.1016/j.xcrp.2022.100992Keywords: Confined space, Fullerenes, Nanocages, Predictive Chemistry, Supramolecular chemistry
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.2021.801426Keywords: 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.2022.922361Keywords: Computational chemistry, Confined space, Enzyme design, Reaction mechanisms
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.2c04937Keywords: 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.2c02567Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins
Ernest Ubasart, Irene Mustieles Marin, JuanManuel Asensio, Gabriel Mencia, ÁngelaM. López-Vinasco, Cristina García-Simón, Iker del Rosal, Romuald Poteau, Bruno Chaudret, Xavi Ribas
Supramolecular nanocapsules as two-fold stabilizers of outer-cavity sub-nanometric Ru NPs and inner-cavity ultra-small Ru clusters
Nanoscale Horiz., 2022, 7, 607-615
DOI: 10.1039/D1NH00677KKeywords: Catalysis, Confined space, Nanocages, Supramolecular chemistry
Ricard López-Coll, Rubén Álvarez-Yebra, Ferran Feixas, Agustí Lledó
Comprehensive Characterization of the Self‐folding Cavitand Dynamics
Chem. Eur. J., 2021, 27, 10099-10106
DOI: 10.1002/chem.202100563Keywords: Computational chemistry, Confined space, Nanocages, Supramolecular chemistry