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2019

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
Automated Design of Efficient and Functionally Diverse Enzyme Repertoires

Molecular Cell

O. Khersonsky, R. Lipsh, Z. Avizemer, iv, Y. Ashani, M. Goldsmith, H. Leader, O. Dym, S. Rogotner, D. L. Trudeau, J. Prilusky, P. Amengual-Rigo, V. Guallar, D. S. Tawfik, and S. J. Fleishman
Description of a Non-Canonical Mn(II)-Oxidation Site in Peroxidases

ACS Catalysis

E. Fernández-Fueyo, I. Davó-Siguero, D. Almendral, D. Linde, M C. Baratto, R. Pogni, A. Romero, V. Guallar, and A. T. Martínez
Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure: The Ca2+ Channel α2δ-1 Subunit as a Test Case

Journal of Chemical Information and Modeling

M. Kotev, R. Pascual, C. Almansa, V. Guallar, and R. Soliva
Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase

Scientific Reports

J. Carro, P. Amengual-Rigo, F. Sancho, M. Medina, V. Guallar, P. Ferreira, and A. T. Martínez
Computational structure-based drug design: Predicting target flexibility

Wiley Interdisciplinary Reviews: Computational Molecular Science

J. Iglesias, S. Saen-oon, R. Soliva, and V. Guallar
Selective Synthesis of the Human Drug Metabolite 5′-Hydroxypropranolol by an Evolved Self-Sufficient Peroxygenase

ACS Catalysis

P. Gomezde Santos, M. Cañellas, F. Tieves, S. H. H. Younes, P. Molina-Espeja, M. Hofrichter, F. Hollmann, V. Guallar, and M. Alcalde
Rational Engineering of Multiple Active Sites in an Ester Hydrolase

Biochemistry

G. Santiago, M. Martínez-Martínez, S. Alonso, R. Bargiela, C. Coscolín, P. N. Golyshin, V. Guallar, and M. Ferrer

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