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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.Journal of Computer-Aided Molecular Design|November 29, 2019
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculationsWilliam J Zamora, Silvana Pinheiro, Kilian German, et al.Drug Discovery Today. Technologies|January 3, 2016
Understanding the kinetics of ligand binding to globins with molecular dynamics simulations: the necessity of multiple state modelsCarolina Estarellas Martin, Constantí Seira Castan, F Javier Luque Garriga, et al.Biophysical Journal|March 14, 2007
Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformersAlberto Pérez, Iván Marchán, Daniel Svozil, et al.Journal of Chemical Theory and Computation|November 21, 2015
Efficient Relaxation of Protein-Protein Interfaces by Discrete Molecular Dynamics SimulationsAgusti Emperador, Albert Solernou, Pedro Sfriso, et al.Advances in Protein Chemistry and Structural Biology|September 17, 2011
Coarse-grained representation of protein flexibility. Foundations, successes, and shortcomingsModesto Orozco, Laura Orellana, Adam Hospital, et al.Pageof 50