Research Line: Computational Simulation and Modeling of Molecules, Fluids and Solids
Lead Researchers: Anibal Thiago Bezerra (laboratory website), Ihosvany Camps (personal website, laboratory website), Walter Filgueira de Azevedo Junior (laboratory website)
Description:

This research line focuses on the theoretical study of thermal, electrical, and electronic properties of nanostructures and nanodevices, as well as molecular modeling of organic and inorganic systems. It encompasses drug modeling (rational drug design, fragment-based design, de novo design), molecular docking, molecular dynamics, and studies on polymorphism of pharmaceutical solids. We also conduct research using artificial intelligence methods for modeling complex systems, with particular emphasis on the study and characterization of intermolecular interactions. This approach allows for a deeper understanding of molecular phenomena and their applications in different fields of materials science and drug development.

Specific applications:

  1. Nanostructures interacting with greenhouse gases, heavy metals, etc.
  2. Development of new drugs.
  3. Study of protein-ligand interactions.
  4. Crystal engineering.
  5. Quantum crystallography.
  6. Materials Science.
Other information:
List of Publications: Anibal Thiago Bezerra, Ihosvany Camps, Walter Filgueira de Azevedo Junior
Lecture presented at the II Congress of Mathematics Applied to Engineering (in Spanish).
Cuernavaca, Morelos, Mexico, September 6, 2024

Lecture presented at the Lecture Series on Machine Learning Applications for Complex Systems Modeling at PPGF (in Portuguese).
17/04/2024-05/06/2024

 

Interaction of a boron nitride nanoribbon with 500 NO2 molecules: Interaction of a boron nitride nanoribbon with 500 CH4 molecules: