Publications

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2023

Rational engineering of AA5_2 copper radical oxidases to probe the molecular determinants governing their substrate selectivity

The FEBS Journal

R. Koncitikova, L. Zuily, E. Lemarié, D. Ribeaucourt, S. Saker, M. Haon, H. Brumer, V. Guallar, J‐G. Berrin, and M. Lafond
Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures

Journal of Chemical Information and Modeling

A. M. Díaz-Rovira, H. Martín, T. Beuming, L. Díaz, V. Guallar, and S. S. Ray
AsiteDesign: a Semirational Algorithm for an Automated Enzyme DesignAsiteDesign: a Semirational Algorithm for an Automated Enzyme Design

The Journal of Physical Chemistry B

S. Roda, H. Terholsen, J. Ruth Heike Meyer, A. Cañellas-Solé, V. Guallar, U. Bornscheuer, and M. Kazemi

2022

A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions

Angewandte Chemie International Edition

S. Roda, L. Fernandez‐Lopez, M. Benedens, A. Bollinger, S. Thies, J. Schumacher, C. Coscolín, M. Kazemi, G. Santiago, C. G. W. Gertzen, J. L. Gonzalez‐Alfonso, F. J. Plou, K‐E. Jaeger, S. H. J. Smits, M. Ferrer, and V. Guallar
EP-Pred: A Machine Learning Tool for Bioprospecting Promiscuous Ester Hydrolases

Biomolecules

R. Xiang, L. Fernandez-Lopez, A. Robles-Martín, M. Ferrer, and V. Guallar
Design and Characterization of In-One Protease-Esterase PluriZyme

International Journal of Molecular Sciences

L. Fernandez-Lopez, S. Roda, J. L. Gonzalez-Alfonso, F. J. Plou, V. Guallar, and M. Ferrer
Recent PELE Developments and Applications in Drug Discovery Campaigns

International Journal of Molecular Sciences

I. Puch-Giner, A. Molina, M. Municoy, C. Perez, and V. Guallar
Tandem metalloenzymes gate plant cell entry by pathogenic fungi

Science Advances

B. Bissaro, S. Kodama, T. Nishiuchi, A. Maria Díaz-Rovira, H. Hage, D. Ribeaucourt, M. Haon, S. Grisel, J. A. Simaan, F. Beisson, S. M. Forget, H. Brumer, M-N. Rosso, V. Guallar, R. O’Connell, M. Lafond, Y. Kubo, and J-G. Berrin
Small molecule interactions with the SARS-CoV-2 main protease: In silico all-atom microsecond MD simulations, PELE Monte Carlo simulations, and determination of in vitro activity inhibition

Journal of Molecular Graphics and Modelling

J. Liang, E. Pitsillou, K. Ververis, V. Guallar, A. Hung, and T. C. Karagiannis
Structural Elucidation and Engineering of a Bacterial Carbohydrate Oxidase

Biochemistry

A. Boverio, W. S. Widodo, L. L. Santema, H. J. Rozeboom, R. Xiang, V. Guallar, A. Mattevi, and M. W. Fraaije

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