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Current Pharmaceutical Design|August 12, 2010
Structural determinants of the multifunctional profile of dual binding site acetylcholinesterase inhibitors as anti-Alzheimer agentsCarles Galdeano, Elisabet Viayna, Pau Arroyo, et al.The Journal of Physical Chemistry. B|June 8, 2010
Role of heme distortion on oxygen affinity in heme proteins: the protoglobin caseDamián E Bikiel, Flavio Forti, Leonardo Boechi, et al.Methods in Enzymology|April 25, 2008
Nitric oxide reactivity with globins as investigated through computer simulationMarcelo A Marti, Luciana Capece, Axel Bidon-Chanal, et al.Journal of the American Chemical Society|May 18, 2006
On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolatesIgnacio Soteras, Oscar Lozano, Arantxa Gómez-Esqué, et al.Npj Drug Discovery|July 1, 2026
Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarityBrian Medel-Lacruz, William J Zamora, Enric Herrero, et al.Physical Chemistry Chemical Physics : PCCP|June 28, 2023
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation modelsWilliam J Zamora, Antonio Viayna, Silvana Pinheiro, et al.Journal of Chemical Information and Modeling|August 30, 2021
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation CalculationsVinícius Bonatto, Anwar Shamim, Fernanda Dos R Rocho, et al.Journal of Computational Chemistry|January 28, 2003
Electrostatic component of solvation: comparison of SCRF continuum modelsCarles Curutchet, Christopher J Cramer, Donald G Truhlar, et al.Biochimica Et Biophysica Acta|April 30, 2013
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutantAna Oliveira, Alessandro Allegri, Axel Bidon-Chanal, et al.Bioorganic & Medicinal Chemistry Letters|August 27, 2015
Novel 11β-HSD1 inhibitors: C-1 versus C-2 substitution and effect of the introduction of an oxygen atom in the adamantane scaffoldRosana Leiva, Constantí Seira, Andrew McBride, et al.Pageof 28