Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations. - Jans H. Alzate-Morales; Julio Caballero; Ariela Vergara Jaque; Fernando D. González Nilo (J. Chem. Inf. Model., 2009)

Nanoinformatics: developing new computing applications for nanomedicine. - Victor Maojo; Martin Fritts; Fernando Martín-Sánchez; Diana de la Iglesia; Raul E. Cachau; Miguel García-Remesal; José Crespo; Joyce A. Mitchell; Alberto Anguita; Nathan A. Baker; José María Barreiro; Sonia E. Benitez; et al. (Computing, 2012)

Molecular Basis of Drug Resistance in A/H1N1 Virus. - Ariela Vergara Jaque; Horacio Poblete; Eric H. Lee; Klaus Schulten; Fernando D. González Nilo; Christophe Chipot (J. Chem. Inf. Model., 2012)

Rational discovery of new capsaicin analogues as TRPV1 activators. - Javier Cáceres; Romina Sepúlveda; Camila Navas; Ramón Latorre; Fernando D. González Nilo (BMC Bioinform., 2015)

Odd Loop Regions of XenA and XenB Enzymes Modulate Their Interaction with Nitro-explosives Compounds and Provide Structural Support for Their Regioselectivity. - Manuel I. Osorio; Ma. Angeles Cabrera; Fernando D. González Nilo; José M. Pérez-Donoso (J. Chem. Inf. Model., 2019)

PLIDflow: an open-source workflow for the online analysis of protein-ligand docking using galaxy. - Eugenia Ulzurrun; Yorley Duarte; Esteban Pérez-Wohlfeil; Fernando D. González Nilo; Oswaldo Trelles (Bioinform., 2020)

Steady State Kinetics for Enzymes with Multiple Binding Sites Upstream of the Catalytic Site. - Manuel I. Osorio; Mircea Petrache; Dino G. Salinas; Felipe Valenzuela-Ibaceta; Fernando D. González Nilo; William Tiznado; José M. Pérez-Donoso; Denisse Bravo; Osvaldo Yañez (Symmetry, 2023)