Publications

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2011

Induced Fit Modelling with Monte Carlo techniques: protein Energy Landscape Exploration

11th Structure based Drug design (SBDD), Boston (USA)

V. Guallar
Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase.

The Biochemical journal

A. Hernández-Ortega, K. Borrelli, P. Ferreira, M. Medina, A. T. Martínez, and V. Guallar
Regulation of electron and proton transfer by the protein matrix of cytochrome c oxidase.

The journal of physical chemistry. B

V. Daskalakis, S. C. Farantos, V. Guallar, and C. Varotsis
Electron transfer pathways in cytochrome c oxidase.

Biochimica et biophysica acta

F. M. Lucas, D. L. Rousseau, and V. Guallar
A new view of the bacterial cytosol environment.

PLoS computational biology

B. P. Cossins, M. P. Jacobson, and V. Guallar
Modulating O2 reactivity in a fungal flavoenzyme: involvement of aryl-alcohol oxidase Phe-501 contiguous to catalytic histidine.

The Journal of biological chemistry

A. Hernández-Ortega, F. Lucas, P. Ferreira, M. Medina, V. Guallar, and A. T. Martínez
H-bond network optimization in protein-protein complexes: Are all-atom force field scores enough?

Proteins

D. Masone, I. Cabeza de Vaca, C. Pons, J. Fernández-Recio, and V. Guallar

2010

QM/MM e-pathway: mapping Electron transfer processes in proteins

ACS National Meeting –San Franciscisco(USA

F. Wallrap
QM/MM methods: looking inside heme proteins biochemistry.

Biophysical chemistry

V. Guallar, and F. H. Wallrapp
Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.

Journal of computational chemistry

K. Borrelli, B. P. Cossins, and V. Guallar

Pages