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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
Vibrational resonances and CuB displacement controlled by proton motion in cytochrome c oxidase.

The journal of physical chemistry. B

V. Daskalakis, S. C. Farantos, V. Guallar, and C. Varotsis
QM/MM methods: looking inside heme proteins biochemistry.

Biophysical chemistry

V. Guallar, and F. Wallrapp

2009

Raman study of mechanically induced oxygenation state transition of red blood cells using optical tweezers.

Biophysical journal

S. Rao, S. Bálint, B. P. Cossins, V. Guallar, and D. Petrov
Ligand migration in the truncated hemoglobin-II from Mycobacterium tuberculosis: the role of G8 tryptophan.

The Journal of biological chemistry

V. Guallar, C. Lu, K. Borrelli, T. Egawa, and S-R. Yeh
Peroxide-dependent formation of a covalent link between Trp51 and the heme in cytochrome c peroxidase.

Biochemistry

Z. Pipirou, V. Guallar, J. Basran, C. L. Metcalfe, E. J. Murphy, A. R. Bottrill, S. C. Mistry, and E L. Raven

2008

Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N.

Journal of the American Chemical Society

M. A. Marti, A. Bidon-Chanal, A. Crespo, S-R. Yeh, V. Guallar, F J. Luque, and D. A. Estrin
Nitric oxide reactivity with globins as investigated through computer simulation.

Methods in enzymology

M. A. Marti, L. Capece, A. Bidon-Chanal, A. Crespo, V. Guallar, F J. Luque, and D. A. Estrin

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