Publications

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2020

FragPELE: Dynamic Ligand Growing within a Binding Site. A Novel Tool for Hit-To-Lead Drug Design

Journal of Chemical Information and Modeling

C. Perez, D. Soler, R. Soliva, and V. Guallar
Sequential oxidation of 5-hydroxymethylfurfural to furan-2,5-dicarboxylic acid by an evolved aryl-alcohol oxidase

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

J. Viña-González, A. T. Martínez, V. Guallar, and M. Alcalde

2019

Atomistic simulations shed new light on the activation mechanisms of RORγ and classify it as Type III nuclear hormone receptor regarding ligand-binding paths

Scientific Reports

S. Saen-oon, E. Lozoya, V. Segarra, V. Guallar, and R. Soliva
Structural and biochemical insights into an engineered high-redox potential laccase overproduced in Aspergillus

International Journal of Biological Macromolecules

F. de Salas, R. Cañadas, G. Santiago, A. Virseda-Jerez, J. Vind, P. Gentili, A. T. Martínez, V. Guallar, I. G. Muñoz, and S. Camarero
PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies

Journal of Chemical Theory and Computation

J. F. Gilabert, C. Grebner, D. Soler, D. Lecina, M. Municoy, O. Gracia Carmona, R. Soliva, M. J. Packer, S. J. Hughes, C. Tyrchan, A. Hogner, and V. Guallar
Engineering of a fungal laccase to develop a robust, versatile and highly-expressed biocatalyst for sustainable chemistry

Green Chemistry

F. de Salas, P. Aza, J. F. Gilabert, G. Santiago, S. Kilic, M. E. Sener, J. Vind, V. Guallar, A. T. Martínez, and S. Camarero
Enhancing thermostability by modifying flexible surface loops in an evolved high‐redox potential laccase

AIChE Journal

A. I. Vicente, J. Viña‐Gonzalez, I. Mateljak, E. Monza, F. Lucas, V. Guallar, and M. Alcalde
Modulating Fatty Acid Epoxidation vs Hydroxylation in a Fungal Peroxygenase

ACS Catalysis

J. Carro, A. González-Benjumea, E. Fernández-Fueyo, C. Aranda, V. Guallar, A. Gutiérrez, and A. T. Martínez
Switching the substrate preference of fungal aryl-alcohol oxidase: towards stereoselective oxidation of secondary benzyl alcohols

Catalysis Science & Technology

A. Serrano, F. Sancho, J. Viña-González, J. Carro, M. Alcalde, V. Guallar, and A. T. Martínez
Increasing Redox Potential, Redox Mediator Activity, and Stability in a Fungal Laccase by Computer-Guided Mutagenesis and Directed Evolution

ACS Catalysis

I. Mateljak, E. Monza, M F. Lucas, V. Guallar, O. Aleksejeva, R. Ludwig, D. Leech, S. Shleev, and M. Alcalde

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