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Results: 6

Mostafa Ahmadi, Farhad Panahi, Naeimeh Bahri-Laleh, Mohammad Sabzi, Gerard Pareras, BrunoN. Falcone, Albert Poater
pH-Responsive Gelation in Metallo-Supramolecular Polymers Based on the Protic Pyridinedicarboxamide Ligand
Chem. Mater., 2022, 34, 6155-6169
DOI: 10.1021/acs.chemmater.2c01346
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Supramolecular chemistry

Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy
J. Org. Chem., 2022, 87, 15159-15165
DOI: 10.1021/acs.joc.2c01660
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

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
Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics
Nat Commun, 2021, 12, 1621
DOI: 10.1038/s41467-021-21833-w
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Liliana Calzadiaz-Ramirez, Carla Calvó-Tusell, Gabriele M. M. Stoffel, Steffen N. Lindner, Sílvia Osuna, Tobias J. Erb, Marc Garcia-Borràs, Arren Bar-Even, Carlos G. Acevedo-Rocha
In Vivo Selection for Formate Dehydrogenases with High Efficiency and Specificity toward NADP⁺
ACS Catal., 2020, 10, 7512-7525
DOI: 10.1021/acscatal.0c01487
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Aitao Li, Carlos G. Acevedo-Rocha, Lorenzo D’Amore, Jinfeng Chen, Yaqin Peng, Marc Garcia-Borràs, Chenghua Gao, Jinmei Zhu, Harry Rickerby, Sílvia Osuna, Jiahai Zhou, Manfred T. Reetz
Regio‐ and Stereoselective Steroid Hydroxylation at C7 by Cytochrome P450 Monooxygenase Mutants
Angew. Chem. Int. Ed. , 2020, 59, 12499-12505
DOI: 10.1002/anie.202003139
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Eila Serrano-Hervás, Guillem Casadevall, Marc Garcia-Borràs, Ferran Feixas, Sílvia Osuna
Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates
Chem. Eur. J., 2018, 24, 12254-12258
DOI: 10.1002/chem.201801068
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions