Publications

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2005

SAR and 3D-QSAR Studies on thiadiaolidinones (TDZDs) derivatives: Esploration of structural requeriments as glycogen synthase kinase 3 (GSK-3) inhibitors

J L. Gelpí, A. Martínez, A. Alonso, A. Castro, I. Dorronsoro, F J. Luque, C. Pérez, and F. J. Moreno
Partition of protein solvation into group contributions from molecular dynamics simulations

A. Morreale, X. de la Cruz, T. Meyer, J L. Gelpí, F J. Luque, and M. Orozco
Theoretical study of the truncated hemoglobin HbN: Exploring the molecular basis of the NO detoxification mechanism

A. Crespo, M. Martí, S. G. Kalko, A. Morreale, M. Orozco, J L. Gelpí, F J. Luque, and D. A. Estrín
Design, Synthesis and Pharmacological Evaluation of Dual Binding Site Acetylcholinesterase Inhibitors: New Disease Modifying Agents for Alzheimer?s Disease

P. Muñoz-Ruiz, L. Rubio, E. García-Palomero, M. del Monte-Millán, P. Usán, I. Dorronsoro, M. Bartolini, A. Bidon-Chanal, M. Orozco, F J. Luque, M. Medina, and A. Martínez
Donepezil-Tacrine hybrid related derivatives as new dual binding site inhibitors of AchE

D. Alonso, I. Dorronsoro, L. Rubio, P. Muñoz, E. García-Palomero, M.. Del Monte, A. Bidon-Chanal, M. Orozco, F J. Luque, A. Castro, M. Medina, and A. Martínez
The nature of minor-groove binders-DNA complexes in the gas phase

M. Rueda, F J. Luque, and M. Orozco
Are the RNA(A·U) hydrogen bonds stronger than the DNA(A·T) ones?

A. Pérez, J. Sponer, P. Jurecka, P. Hobza, F J. Luque, and M. Orozco
MST continuum study of the hydration free energies of monovalent ionic species

C. Curutchet, A. Bidon-Chanal, I. Soteras, M. Orozco, and F J. Luque
Molecular Alignment Based on Hydrophobic Similarity as a Tool in Drug Design

J. Muñoz-Muriedas, S. Perspicace, N. Bech, S. Guccione, M. Orozco, and F J. Luque

2004

Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?

A. Morreale, X. de la Cruz, T. Meyer, J L. Gelpí, F J. Luque, and M. Orozco

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