Understanding the Differences of Danusertib's Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified using Conventional and Enhanced Molecular Dynamics Simulations. - Felipe Bravo-Moraga; Mauricio Bedoya; Ariela Vergara Jaque; Jans H. Alzate-Morales (J. Chem. Inf. Model., 2024)

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods. - Mauricio Bedoya; Francisco Adasme-Carreño; Paula Andrea Peña-Martínez; Camila Muñoz-Gutiérrez; Luciano Peña-Tejo; José C. E. Márquez Montesinos; Erix Wiliam Hernández-Rodríguez; Wendy González; Leandro Martínez; Jans H. Alzate-Morales (J. Chem. Inf. Model., 2025)