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2017

Determinants and Prediction of Esterase Substrate Promiscuity Patterns

ACS Chemical Biology

M. Martínez-Martínez, C. Coscolín, G. Santiago, J. Chow, P. J. Stogios, R. Bargiela, C. Gertler, J. Navarro-Fernández, A. Bollinger, S. Thies, C. Méndez-García, A. Popovic, G. Brown, T. N. Chernikova, A. García-Moyano, G. E. K. Bjerga, P. Pérez-García, T. Hai, M. V. Del Pozo, R. Stokke, I. H. Steen, H. Cui, X. Xu, B. P. Nocek, M. Alcaide, M. Distaso, V. Mesa, A. I. Peláez, J. Sánchez, P. C. F. Buchholz, J. Pleiss, A. Fernández-Guerra, F. O. Glöckner, O. V. Golyshina, M. M. Yakimov, A. Savchenko, K-E. Jaeger, A. F. Yakunin, W. R. Streit, P. N. Golyshin, V. Guallar, M. Ferrer, and T. I. N. M. A. R. E. Consortium
Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils

The Journal of Physical Chemistry B

F. Peccati, S. Pantaleone, V. Riffet, X. Solans-Monfort, J. Contreras-García, V. Guallar, and M. Sodupe
The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths

PLOS Computational Biology

G. Gygli, M F. Lucas, V. Guallar, and W. J. H. van Berkel
Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs

Journal of Chemical Information and Modeling

M. Kotev, P. Manuel-Manresa, E. Hernando, V. Soto-Cerrato, M. Orozco, R. Quesada, R. Pérez-Tomás, and V. Guallar
Adaptive simulations, towards interactive protein-ligand modeling

Scientific Reports

D. Lecina, J. F. Gilabert, and V. Guallar
Molecular Modeling in Enzyme Design, Toward In Silico Guided Directed Evolution

Directed Enzyme Evolution: Advances and Applications

E. Monza, S. Acebes, M F. Lucas, 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
Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering – the case of POXA1b

Catalysis Science & Technology

V. GuidoGiacobelli, E. Monza, F. M. Lucas, C. Pezzella, A. Piscitelli, V. Guallar, and G. Sannia
Mapping the Long-Range Electron Transfer Route in Ligninolytic Peroxidases

The Journal of Physical Chemistry B

S. Acebes, F. J. Ruiz-Due?as, M. Toubes, V. S?ez-Jim?nez, M. P?rez-Boada, M.. F.?tima Lucas, A. T. Mart?nez, and V. Guallar
Interactive GPU-based generation of solvent-excluded surfaces

The Visual Computer

P. Hermosilla, M. Krone, V. Guallar, P-P. V?zquez, ?lvar. Vinacua, and T. Ropinski

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