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Journal of Chemical Information and Modeling|April 28, 2025
Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra-Large Chemical LibrariesBrian Medel-Lacruz, Albert Herrero, Fernando Martín, et al.Angewandte Chemie (International Ed. in English)|February 20, 2020
On the Binding of Congo Red to Amyloid FibrilsAlba Espargaró, Salomé Llabrés, Sven J Saupe, et al.The Journal of Physical Chemistry. B|December 17, 2019
Interplay between Ionization and Tautomerism in Bioactive β-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine DerivativesAntonio Viayna, Salvatore G Antermite, Modesto de Candia, et al.Journal of Computer-Aided Molecular Design|October 12, 2010
Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salarConstanza Cárdenas, Axel Bidon-Chanal, Pablo Conejeros, et al.Biochemistry|August 23, 2008
A microscopic study of the deoxyhemoglobin-catalyzed generation of nitric oxide from nitrite anionLaura L Perissinotti, Marcelo A Marti, Fabio Doctorovich, et al.Biochimica Et Biophysica Acta|April 16, 2013
Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2Francesca Spyrakis, Fátima Lucas, Axel Bidon-Chanal, et al.Journal of Chemical Theory and Computation|September 24, 2013
Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field ParametersMarie Zgarbová, F Javier Luque, Jiří Sponer, et al.Journal of Chemical Information and Modeling|May 4, 2023
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel HitsJavier Vázquez, Tiziana Ginex, Albert Herrero, et al.Journal of Molecular Modeling|May 19, 2016
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand bindingTiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, et al.Journal of Chemical Information and Modeling|December 6, 2018
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics SimulationsLaia Julió Plana, Alejandro D Nadra, Dario A Estrin, et al.Pageof 28