Publications

Export results as:

Showing 11 - 20 results of 199

2023

Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions

WIREs Computational Molecular Science

C. Perez‐Lopez, A. Molina, E. Lozoya, V. Segarra, M. Municoy, and V. Guallar
Enhancing the Hydrolytic Activity of a Lipase towards Larger Triglycerides through Lid Domain Engineering

International Journal of Molecular Sciences

L. Fernandez-Lopez, S. Roda, A. Robles-Martín, R. Muñoz-Tafalla, D. Almendral, M. Ferrer, and V. Guallar
Insights into peculiar fungal LPMO family members holding a short C-terminal sequence reminiscent of phosphate binding motifs

Scientific Reports

J-L. Reyre, S. Grisel, M. Haon, R. Xiang, J-C. Gaillard, J. Armengaud, V. Guallar, A. Margeot, S. Arragain, J-G. Berrin, and B. Bissaro
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

Pages