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2026

Terminal alkyne formation by a pyridoxal phosphate-dependent enzyme

Authors: Jason B. Hedges, Jorge A. Marchand, Carla Calvó-Tusell, Zi-Wang Wei, Douglas C. Millar, Marc Garcia-Borràs, Michelle C. Y. Chang, Katherine S. Ryan

Nature Chemical Biology, 2026, 22, 1, 77-86

DOI: 10.1038/s41589-025-01954-9

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

2025

Distal Mutations in a Designed Retro-Aldolase Alter Loop Dynamics to Shift and Accelerate the Rate-Limiting Step

Authors: Serena E. Hunt, Cindy Klaus, Aqza E. John, Niayesh Zarifi, Alec Martinez, Ferran Feixas, Marc Garcia-Borràs, Michael C. Thompson, Roberto A. Chica

Journal of the American Chemical Society, 2025, 147, 34, 30723-30736

DOI: 10.1021/jacs.5c05134

Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Molecular Dynamics interactions

How to Tell an N from an O: Controlling the Chemoselectivity of Methyltransferases

Authors: Emely Jockmann, Helena Girame, Wieland Steinchen, Kalle Kind, Gert Bange, Kai Tittmann, Michael Müller, Ferran Feixas, Marc Garcia-Borràs, Jennifer N. Andexer

ACS Catalysis, 2025, 15, 8, 6410-6425

DOI: 10.1021/acscatal.5c00834

Keywords: Biocatalysis, Biomolecules and biomaterials, Computational chemistry, Enzyme design, Molecular Dynamics interactions

Structure and mechanism of haem-dependent nitrogen–nitrogen bond formation in piperazate synthase

Authors: Melanie A. Higgins, Xinjie Shi, Jordi Soler, Jill B. Harland, Taylor Parkkila, Nicolai Lehnert, Marc Garcia-Borràs, Yi-Ling Du, Katherine S. Ryan

Nature Catalysis, 2025, 8, 3, 207-217

DOI: 10.1038/s41929-024-01280-8

Keywords: Biocatalysis, Computational chemistry, Molecular Dynamics interactions

Structure-activity relationship of peptide conjugates derived from BP100 and insights into their interactions with lipid membranes by NMR and MD simulations

Authors: Gerard Riesco-Llach, Àngel Oliveras, Sergio Gil-Caballero, Esther Badosa, Anna Bonaterra, Emilio Montesinos, Ferran Feixas, Marta Planas, Lidia Feliu

Journal of Biomolecular Structure and Dynamics, 2025, 43, 17, 10220-10237

DOI: 10.1080/07391102.2025.2458328

Keywords: Biomolecules and biomaterials, Computational chemistry, Molecular Dynamics interactions

2024

Calix[5]arene Self‐Folding Cavitands: A New Family of Bio‐Inspired Receptors with Enhanced Induced Fit Behavior

Authors: Rubén Álvarez‐Yebra, Ricard López‐Coll, Núria Clos‐Garrido, David Lozano, Agustí Lledó

Israel Journal of Chemistry, 2024, 64, 6-7

DOI: 10.1002/ijch.202300077

Keywords: Confined space, Molecular Dynamics interactions, Non-covalent interactions, Supramolecular chemistry

Regioswitchable Bingel Bis-Functionalization of Fullerene C70 via Supramolecular Masks

Authors: Valentina Iannace, Clara Sabrià, Youzhi Xu, Max von Delius, Inhar Imaz, Daniel Maspoch, Ferran Feixas, Xavi Ribas

Journal of the American Chemical Society, 2024, 146, 8, 5186-5194

DOI: 10.1021/jacs.3c10808

Keywords: Confined space, Cycloaddition, Molecular Dynamics interactions, Nanocages, Regioselectivite functionalization