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Proteins|November 11, 2011
Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinasesJesus Seco, Carles Ferrer-Costa, Josep M Campanera, et al.Journal of Medicinal Chemistry|April 21, 2009
Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's diseaseJosé Marco-Contelles, Rafael León, Cristóbal de los Ríos, et al.Journal of Computer-Aided Molecular Design|February 27, 2003
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp studyAlbert Salichs, M López, V Segarra, et al.Journal of Molecular Biology|October 7, 2004
Relative flexibility of DNA and RNA: a molecular dynamics studyAgnes Noy, Alberto Pérez, Filip Lankas, et al.Journal of Chemical Theory and Computation|November 26, 2015
A Novel Approach for Deriving Force Field Torsion Angle Parameters Accounting for Conformation-Dependent Solvation EffectsMarie Zgarbová, F Javier Luque, Jiří Šponer, et al.Journal of Computational Chemistry|August 19, 2006
Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum modelCarles Curutchet, Modesto Orozco, F Javier Luque, et al.Organic & Biomolecular Chemistry|May 27, 2011
First asymmetric cascade reaction catalysed by chiral primary aminoalcoholsCarlos Arróniz, Carmen Escolano, F Javier Luque, et al.Journal of the American Chemical Society|March 31, 2005
Structure, recognition properties, and flexibility of the DNA.RNA hybridAgnes Noy, Alberto Pérez, Manuel Márquez, et al.Journal of Computer-Aided Molecular Design|April 4, 2024
On the relevance of query definition in the performance of 3D ligand-based virtual screeningJavier Vázquez, Ricardo García, Paula Llinares, et al.Journal of Computational Chemistry|December 17, 2002
Transferability of fragmental contributions to the octanol/water partition coefficient: an NDDO-based MST studyC Curutchet, A Salichs, X Barril, et al.Pageof 28