Publications

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2015

Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints

Structure

K. Edman, A. Hosseini, M. K. Bjursell, A. Aagaard, L. Wissler, A. Gunnarsson, T. Kaminski, C. Köhler, S. Bäckström, T. J. Jensen, A. Cavallin, U. Karlsson, E. Nilsson, D. Lecina, R. Takahashi, C. Grebner, S. Geschwindner, M. Lepistö, A. C. Hogner, and V. Guallar
A theoretical multiscale treatment of protein–protein electron transfer: The ferredoxin/ferredoxin-NADP+ reductase and flavodoxin/ferredoxin-NADP+ reductase systems

Biochimica et Biophysica Acta (BBA) - Bioenergetics

S. Saen-oon, I. Cabeza de Vaca, D. Masone, M. Medina, and V. Guallar
Improving the Oxidative Stability of a High Redox Potential Fungal Peroxidase by Rational Design

PLOs One

V. Sáez-Jiménez, S. Acebes, V. Guallar, A. T. Martínez, and F. J. Ruiz-Dueñas
Steroid hydroxylation by basidiomycete peroxygenases: A combined experimental and computational study

Applied and environmental microbiology

E. D. Babot, C. José, M. Cañellas, F. Sancho, F. Lucas, V. Guallar, L. Kalum, H. Lund, G. Gröbe, K. Scheibner, and
Unveiling Prolyl Oligopeptidase Ligand Migration by Comprehensive Computational Techniques

Biophysical journal

M. Kotev, D. Lecina, T. Tarragó, E. Giralt, and V. Guallar
Basidiomycete DyPs: Genomic diversity, structural‚Äìfunctional aspects, reaction mechanism and environmental significance

Archives of Biochemistry and Biophysics

D. Linde, F. J. Ruiz-Dueñas, E. Fernández-Fueyo, V. Guallar, K. E. Hammel, R. Pogni, and A. T. Mart√≠nez
Aromatic stacking interactions govern catalysis in aryl-alcohol oxidase

FEBS Journal

P. Ferreira, A. Hernández-Ortega, F. Lucas, J. Carro, B. Herguedas, K. W. Borrelli, V. Guallar, A. T. Martínez, and M. Medina

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

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