Publications

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2014

Coupling Protein Dynamics with Active Site Chemistry: a MM and QM tale

ICPP8 International Conference on Porphyrins and Phtalocyanines, Istanbul, Turkey

V. Guallar
Using PELE for Structural Biology

4th Visegrad Symposium on Structural Systems Biology, Nove Hrady, Czech Republic

V. Guallar
Correlated Inter-Domain Motions in Adenylate Kinase

PLoS computational biology

S. Esteban-Martín, R. Bryn Fenwick, J. \ AAdén, B. Cossins, C. W. Bertoncini, V. Guallar, M. Wolf-Watz, and X. Salvatella
Structural implications of the C-terminal tail in the catalytic and stability properties of manganese peroxidases from ligninolytic fungi

Acta Crystallographica Section D: Biological Crystallography

E. Fernández-Fueyo, S. Acebes, F. J. Ruiz-Dueñas, M. Jesús Martínez, A. Romero, F. Javier Medrano, V. Guallar, and A. T. Martínez
Conformational Response to Ligand Binding in Phosphomannomutase2 INSIGHTS INTO INBORN GLYCOSYLATION DISORDER

Journal of Biological Chemistry

G. Andreotti, I. Cabeza de Vaca, A. Poziello, M. Chiara Monti, V. Guallar, and M. Vittoria Cubellis
Atomic Level Rendering of DNA-Drug Encounter

Biophysical Journal

M. F. Lucas, I. Cabeza de Vaca, R. Takahashi, J. Rubio-Martinez, and V. Guallar
Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations

Journal of Chemical Theory and Computation

R. Takahashi, V. A. Gil, and V. Guallar
Atomic Picture of Ligand Migration in Toluene 4-Monooxygenase

The Journal of Physical Chemistry B

A. Hosseini, M. Brouk, M F. Lucas, F. Glaser, A. Fishman, and V. Guallar
Differential Control of Heme Reactivity in Alpha and Beta Subunits of Hemoglobin: A Combined Raman Spectroscopic and Computational Study

Journal of the American Chemical Society

E. M. Jones, E. Monza, G. Balakrishnan, G. C. Blouin, P. J. Mak, Q. Zhu, J. R. Kincaid, V. Guallar, and T. G. Spiro
pyProCT: Automated Cluster Analysis for Structural Bioinformatics

Journal of Chemical Theory and Computation

V. AlejandroGil, and V. Guallar

Pages