Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions. - Josep Maria Bofill; Hugo Bono; Jaime Rubio-Martinez (J. Comput. Chem., 1998)

Molecular dynamics study of peptide segments of the BH3 domain of the proapoptotic proteins Bak, Bax, Bid and Hrk bound to the Bcl-xL and Bcl-2 proteins. - Marta Pinto; Juan Jesús Pérez; Jaime Rubio-Martinez (J. Comput. Aided Mol. Des., 2004)

Pseudometrics from three-positive semidefinite similarities. - Maria Santos Tomás; Claudi Alsina; Jaime Rubio-Martinez (Fuzzy Sets Syst., 2006)

Comparative Evaluation of MMPBSA and XSCORE To Compute Binding Free Energy in XIAP-Peptide Complexes. - Cristian Obiol-Pardo; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2007)

RED: A Set of Molecular Descriptors Based on Re'nyi Entropy. - Laura Delgado-Soler; Raúl Toral; Maria Santos Tomás; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2009)

Rational Design of New Class of BH3-Mimetics As Inhibitors of the Bcl-xL Protein. - Marta Pinto; Maria del Mar Orzaez; Laura Delgado-Soler; Juan Jesús Pérez; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2011)

Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins. - Laura Delgado-Soler; Marta Pinto; Kaori Tanaka-Gil; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2012)

Molecular Topology Applied to the Discovery of 1-Benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a Non-Ligand-Binding-Pocket Antiandrogen. - Laura Caboni; María Gálvez-Llompart; Jorge Gálvez; Fernando Blanco; Jaime Rubio-Martinez; Darren Fayne; David G. Lloyd (J. Chem. Inf. Model., 2014)

Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory. - Juan Jesús Pérez; Maria Santos Tomás; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2016)

Identification of Potential Small Molecule Binding Pockets in p38α MAP Kinase. - Patricia Gómez-Gutiérrez; Jaime Rubio-Martinez; Juan Jesús Pérez (J. Chem. Inf. Model., 2017)

Modeling and subtleties of K-Ras and Calmodulin interaction. - Eduardo Garrido; Juan Lázaro; Montserrat Jaumot; Neus Agell; Jaime Rubio-Martinez (PLoS Comput. Biol., 2018)

Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides. - Guillem Vila-Julià; José M. Granadino-Roldán; Juan Jesús Pérez; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2020)

Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening. - Jaime Rubio-Martinez; Ana Jiménez-Alesanco; Laura Ceballos-Laita; David Ortega-Alarcón; Sonia Vega; Cristina Calvo; Cristina Benítez; Olga Abian; Adrián Velázquez-Campoy; Timothy M. Thomson; José Manuel Granadino-Roldán; Patricia Gómez-Gutiérrez; et al. (J. Chem. Inf. Model., 2021)

A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl-2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics. - Guillem Vila-Julià; Juan Jesús Pérez; Jaime Rubio-Martinez (J. Chem. Inf. Model., 2023)

Discovery of Hit Compounds Targeting the P4 Allosteric Site of K-RAS, Identified through Ensemble-Based Virtual Screening. - Patricia Gómez-Gutiérrez; Jaime Rubio-Martinez; Juan Jesús Pérez (J. Chem. Inf. Model., 2023)

The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing. - Ana Isabel Avilés-Alía; Joao Zulaica; Juan Jesús Pérez; Jaime Rubio-Martinez; Ron Geller; José M. Granadino-Roldán (Comput. Biol. Medicine, 2024)