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2021

Structural-Based Modeling in Protein Engineering. A Must Do

The Journal of Physical Chemistry B

S. Roda, A. Robles-Martín, R. Xiang, M. Kazemi, and V. Guallar
Structural-Based Modeling in Protein Engineering. A Must Do

The Journal of Physical Chemistry B

S. Roda, A. Robles-Martín, R. Xiang, M. Kazemi, and V. Guallar
Comprehensive Insights into the Production of Long Chain Aliphatic Aldehydes Using a Copper-Radical Alcohol Oxidase as Biocatalys

ACS Sustainable Chemistry & Engineering

D. Ribeaucourt, B. Bissaro, V. Guallar, M. Yemloul, M. Haon, S. Grisel, V. Alphand, H. Brumer, F. Lambert, J-G. Berrin, and M. Lafond
Computationally Driven Rational Design of Substrate Promiscuity on Serine Ester Hydrolases

ACS Catalysis

S. Roda, L. Fernandez-Lopez, R. Cañadas, G. Santiago, M. Ferrer, and V. Guallar

2020

UEP: an open-source and fast classifier for predicting the impact of mutations in protein–protein complexesAbstractMotivationResultsAvailability and implementationSupplementary information

Bioinformatics

P. Amengual-Rigo, J. Fernández-Recio, and V. Guallar
aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins

Journal of Chemical Theory and Computation

M. Municoy, S. Roda, D. Soler, A. Soutullo, and V. Guallar
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

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