Publications

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Showing 151 - 160 results of 196

2012

PELE: Low Cost Protein-Ligand Dynamics and Induced Fit

Structural & Computational Chemistry, Discovery Congress Chemistry, Munich (Germany)

V. Guallar
PELE: Low Cost Protein-Ligand Dynamics and Induced Fit

Structural & Computational Chemistry, Discovery Congress Chemistry, Munich (Germany)

V. Guallar
Mapping ligand dynamics pathways in globin systems

II International BIC Symposium, University of Canterbury, ChristChurch, New Zealand

V. Guallar
Using QM/MM Methods for the Exploration of Electron Transfer Pathways

Current Inorganic Chemistry

F. Lucas, D. Masone, S. Saen-oon, F. Wallrapp, and V. Guallar
Exploration of Protein Conformational Change with PELE and Meta-Dynamics

Journal of Chemical Theory and Computation

B. P. Cossins, A. Hosseini, and V. Guallar
Role of active site histidines in the two half-reactions of the aryl-alcohol oxidase catalytic cycle.

Biochemistry

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
Two tyrosyl radicals stabilize high oxidation States in cytochrome C oxidase for efficient energy conservation and proton translocation.

Journal of the American Chemical Society

M. A. Yu, T. Egawa, K. Shinzawa-Itoh, S. Yoshikawa, V. Guallar, S-R. Yeh, D. L. Rousseau, and G. J. Gerfen
An atomistic view on human hemoglobin carbon monoxide migration processes.

Biophysical journal

F. M. Lucas, and V. Guallar
Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax.

Biochemical pharmacology

M. Espona-Fiedler, V. Soto-Cerrato, A. Hosseini, J. M. Lizcano, V. Guallar, R. Quesada, T. Gao, and R. Pérez-Tomás

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