A mixed DFT-MD methodology for the in silico development of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and Sorafenib. - Rodrigo Galindo-Murillo; Luis Enrique Aguilar-Suárez; Joaquín Barroso-Flores (J. Comput. Chem., 2016)

Accurate Estimation of pKb Values for Amino Groups from Surface Electrostatic Potential (VS, min) Calculations: The Isoelectric Points of Amino Acids as a Case Study. - Jacinto Sandoval-Lira; Gustavo Mondragón-Solórzano; Leonardo I. Lugo-Fuentes; Joaquín Barroso-Flores (J. Chem. Inf. Model., 2020)

Accelerating economic development in Latin America through overcoming access challenges to supercomputing infrastructure. - Joaquín Barroso-Flores (Nat. Comput. Sci., 2024)