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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

Characterization and targeting of chemoresistant triple-negative breast cancer subtypes using amino-pyridine compounds

Authors: Santiago Ruiz-Martínez, Xavi Ribas, Miquel Costas, Göran Landberg, Teresa Puig

Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease, 2025, 1871, 6, 167899

DOI: 10.1016/j.bbadis.2025.167899

Keywords: Biomolecules and biomaterials, Ligand design

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-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

A comprehensive review of approaches, systems, and materials used in adsorption-based atmospheric water harvesting

Authors: Muhammad Ehtisham, Muhammad Saeed-Ul-Hassan, Albert Poater

Science of The Total Environment, 2025, 958, 177885

DOI: 10.1016/j.scitotenv.2024.177885

Keywords: Biomolecules and biomaterials, Nanomaterials, Sustainable catalysis, Translational research

2024

A Facile Access to Green Fluorescent Albumin Derivatives

Authors: Mario Saletti, Marco Paolino, Jacopo Venditti, Claudia Bonechi, Germano Giuliani, Stefania Lamponi, Giusy Tassone, Antonella Boccia, Chiara Botta, Lluís Blancafort, Federica Poggialini, Chiara Vagaggini, Andrea Cappelli

ChemBioChem, 2024, 25, 8

DOI: 10.1002/cbic.202300862

Keywords: Biomolecules and biomaterials, Computational chemistry, Excited states

2023

AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design

Authors: Guillem Casadevall, Cristina Duran, Sílvia Osuna

JACS Au, 2023, 3, 6, 1554-1562

DOI: 10.1021/jacsau.3c00188

Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development

Catalytic polymer nanocomposites for environmental remediation of wastewater

Authors: Tushar Kanti Das, Marcin Jesionek, Yasemin Çelik, Albert Poater

Science of The Total Environment, 2023, 901, 165772

DOI: 10.1016/j.scitotenv.2023.165772

Keywords: Biomolecules and biomaterials, Sustainable catalysis

Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution

Authors: Eleanor K. Ashworth, Min-Hsien Kao, Cate S. Anstöter, Gerard Riesco-Llach, Lluís Blancafort, Kyril M. Solntsev, Stephen R. Meech, Jan R. R. Verlet, James N. Bull

Physical Chemistry Chemical Physics, 2023, 25, 35, 23626-23636

DOI: 10.1039/d3cp03250g

Keywords: Biomolecules and biomaterials, Computational chemistry, Spectroscopy