Publications

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2017

Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions

Biophysical Journal

C. Grebner, D. Lecina, V. Gil, J. Ulander, P. Hansson, A. Dellsen, C. Tyrchan, K. Edman, A. Hogner, and V. Guallar
Physics-Based Visual Characterization of Molecular Interaction Forces

IEEE Transactions on Visualization and Computer Graphics

P. Hermosilla, J. Estrada, V. Guallar, T. Ropinski, A. Vinacua, and P-P. Vázquez

2016

Re-designing the substrate binding pocket of laccase for enhanced oxidation of sinapic acid

Catalysis Science & Technology

I.. Pardo, L. Santus, P.. Gentili, F.. Lucas, E.. Monza, F.. J. Medrano, C.. Galli, A.. T. Martínez, V. Guallar, and S.. Camarero
Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase

Catalysis Science & Technology

D. Linde, M. Cañellas, C. Coscolín, I. Davó-Siguero, A. Romero, F. Lucas, F. J. Ruiz-Dueas, V. Guallar, and A. T. Martínez
The unravelling of the complex pattern of tyrosinase inhibition

Scientific Reports

B. Deri, M. Kanteev, M. Goldfeder, D. Lecina, V. Guallar, N. Adir, and A. Fishman
Computational Prediction of HIV-1 Resistance to Protease Inhibitors

Journal of Chemical Information and Modeling

A. Hosseini, A. Alibés, M. Noguera-Julian, V. Gil, R. Paredes, R. Soliva, M. Orozco, and V. Guallar
Active-Site-Directed Inhibitors of Prolyl Oligopeptidase Abolish Its Conformational Dynamics

ChemBioChem

A. López, F. Herranz-Trillo, M. Kotev, M. Gairí, V. Guallar, P. Bernadó, O. Millet, T. Tarragó, and E. Giralt
Unveiling the basis of alkaline stability of an evolved versatile peroxidase

Biochemical Journal

V.. Saez-Jimenez, S. Acebes, E.. Garcia-Ruiz, A.. Romero, V. Guallar, M.. Alcalde, F.. J. Medrano, A.. T. Martínez, and F.. J. Ruiz-Duenas
Ecoupling server: A tool to compute and analyze electronic couplings

Journal of Computational Chemistry

I. Cabezade Vaca, S. Acebes, and V. Guallar
Computer-Aided Laccase Engineering: Toward Biological Oxidation of Arylamines

ACS Catalysis

G. Santiago, F. de Salas, F. M. Lucas, E. Monza, S. Acebes, A. T. Martínez, S. Camarero, and V. Guallar

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