Publications

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2016

Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis

Bioorganic & Medicinal Chemistry

V. A. Gil, D. Lecina, C. Grebner, and V. Guallar
Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase

Catal. Sci. Technol.

D. Linde, M. Cañellas, C. Coscolín, I. Davó-Siguero, A. Romero, F. Lucas, F. J. Ruiz-Dueñas, V. Guallar, and A. T. Martínez
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
Ecoupling server: A tool to compute and analyze electronic couplings

Journal of Computational Chemistry

I. Cabezade Vaca, S. Acebes, and V. Guallar
Re-designing the substrate binding pocket of laccase for enhanced oxidation of sinapic acid

Catal. Sci. Technol.

I.. Pardo, G. Santiago, P.. Gentili, F.. Lucas, E.. Monza, F.. J. Medrano, C.. Galli, A.. T. Martínez, V. Guallar, and S.. Camarero
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
Ecoupling server: A tool to compute and analyze electronic couplings

Journal of Computational Chemistry

I. Cabezade Vaca, S. Acebes, 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
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
Enhancing backbone sampling in Monte Carlo simulations using internal coordinates normal mode analysis

Bioorganic & Medicinal Chemistry

V. A. Gil, D. Lecina, C. Grebner, and V. Guallar

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