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