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2019

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
Structure‐Guided Evolution of Aryl Alcohol Oxidase from Pleurotus eryngii for the Selective Oxidation of Secondary Benzyl Alcohols

Advanced Synthesis & Catalysis

J. Viña‐Gonzalez, D. Jimenez‐Lalana, F. Sancho, A. Serrano, A. T. Martínez, V. Guallar, and M. Alcalde
Selective synthesis of 4-hydroxyisophorone and 4-ketoisophorone by fungal peroxygenases

Catalysis Science & Technology

C. Aranda, M. Municoy, V. Guallar, J. Kiebist, K. Scheibner, R. Ullrich, J. C. del Rio, M. Hofrichter, A. T. Martínez, and A. Gutiérrez

2018

CHAPTER 10. Modeling O2-dependent Heme Enzymes: A Quick Guide for Non-experts

Dioxygen-dependent Heme Enzymes

F. Sancho, G. Santiago, P. Amengual-Rigo, and V. Guallar
Kauniolide synthase is a P450 with unusual hydroxylation and cyclization-elimination activity

Nature Communications

Q. Liu, A. Beyraghdar Kashkooli, D. Manzano, I. Pateraki, L. Richard, P. Kolkman, M F. Lucas, V. Guallar, R. C. H. de Vos, M. C. R. Franssen, A. van der Krol, and H. Bouwmeester

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