• Molecular Modeling

    University of Talca

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Welcome to the group of Professor Julio Caballero, at Universidad de Talca in Chile.

Our research interest are primarily protein–drug molecular systems under the view of the computational models. We are interested in methodologies focused on the analysis and processing of these models to generate novel chemical information, with potential applications in the design of novel drugs. Those methods include docking, molecular dynamics, QSAR, free energy calculations, artificial intelligence, and predictive models.

Our research projects have been mainly oriented to the study of enzyme–inhibitor systems such as protein kinase, angiotensin converting enzyme, acetylcholinesterase inhibitors, etc. We are also interested in questions about the structures of target proteins, such as potassium channels, the sigma1 receptor, the TRPV-1 channel, etc.

The work of our group is inserted in the fields of computational biochemistry, pharmaceutical modeling, protein structure and function, enzyme reactivity and selectivity, and our contributions are mainly focused to medicinal chemistry topics.”

Julio Caballero


Julio Caballero studied Chemistry at Universidad de La Habana, where he graduated with a Gold Diploma in 2001. In 2002-2004 he worked on protein engineering in the Enzyme Technology Group at Universidad de Matanzas. He began t

Research lines

  • Protein-ligand interactions using protocols including docking, molecular dynamics (MD), QSAR, hybrid calculation methods, pharmacophore modeling, de novo design, virtual screening.
  • Ligand-based molecular modeling (QSAR, pharmacophore modeling, chemoinformatics). Applications to the study of the potency of synthetic bioactive compounds and natural products.
  • Substrate specificity of protein kinases (molecular dynamics (MD) and FEP calculations).
  • Proton channels (molecular dynamics (MD)).
  • Interactions between small organic molecules and membranes.

Selected publications