Publications

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Showing 121 - 130 results of 198

2014

Computation and experiment meet together: a powerful approach to rational re-design of oxidoreductases

OxiZymes2014. Vienna, Austria

E. Monza
Binding free energy and ligand orientation calculations using Monte Carlo method with Markov State analysis

Entropy in Biomolecular Systems Workshop. Vienna, Austria

D. Lecina
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

Pages