An eleven amino acid residue deletion expands the substrate specificity of acetyl xylan esterase II (AXE II) from Penicillium purpurogenum. - Marcela Colombres; José Antonio Garate; Carlos F. Lagos; Raúl Araya-Secchi; Patricia Norambuena; Soledad Quiroz; Luis Larrondo; Tomás Pérez-Acle; Jaime Eyzaguirre (J. Comput. Aided Mol. Des., 2008)

Free-energy differences between states with different conformational ensembles. - José Antonio Garate; Chris Oostenbrink (J. Comput. Chem., 2013)

Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods. - Balder Lai; Gábor Nagy 002; José Antonio Garate; Chris Oostenbrink (J. Chem. Inf. Model., 2014)

Exploring the membrane potential of a simple dual membrane system by using a constant electric field. - Yerko Escalona; José Antonio Garate; Tomás Pérez-Acle (BMC Bioinform., 2015)

Size Matters: Free-Energy Calculations of Amino Acid Adsorption over Pristine Graphene. - Mateo Barria-Urenda; Alvaro Ruiz-Fernandez; Carlos Gonzalez; Chris Oostenbrink; José Antonio Garate (J. Chem. Inf. Model., 2023)