Publications

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2020

aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins

Journal of Chemical Theory and Computation

M. Municoy, S. Roda, D. Soler, A. Soutullo, and V. Guallar

2014

Direct measurement of the dielectric polarization properties of DNA.

Proc Natl Acad Sci U S A

A. Cuervo, P. D. Dans, J. L. Carrascosa, M. Orozco, G. Gomila, and L. Fumagalli

2013

Exploration of conformational transition pathways from coarse-grained simulations.

Bioinformatics (Oxford, England)

P. Sfriso, A. Hospital, A. Emperador, and M. Orozco

2012

Established and emerging trends in computational drug discovery in the structural genomics era.

Chemistry & biology

O. Taboureau, J. B. Baell, J. Fernández-Recio, and B. O. Villoutreix
Allosteric conversation in the androgen receptor ligand-binding domain surfaces.

Molecular endocrinology (Baltimore, Md.)

S. Grosdidier, L. R. Carbó, V. Buzón, G. Brooke, P. Nguyen, J. D. Baxter, C. Bevan, P. Webb, E. Estébanez-Perpiñá, and J. Fernández-Recio

2011

LRR conservation mapping to predict functional sites within protein leucine-rich repeat domains.

PloS one

L. Helft, V. Reddy, X. Chen, T. Koller, L. Federici, J. Fernández-Recio, R. Gupta, and A. Bent
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

2010

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

2009

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

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

Pages