Recent Publications  

 

Editor for the Following Journals

Research

Molecular Simulations  

Our molecular world challenges us on an everyday basis to establish the theoretical foundations to understand it. From biological molecules to the next generation of nanomaterials the possibility of simulating them is compelling. The impact of our scientific and technological development inspires a new generation of scientists to create new computational models to simulate molecules. The success of quantum mechanics makes clear that it is our ultimate goal to simulate molecules. On the other hand, it is evident that the computer power only limits simulations of polymers. Therefore, the development and application of classical and hybrid methodologies still have a great beneficial impact to assess the behavior of molecules  (De Azevedo & Dias, 2008). In our research, we focus on the development of a new generation of force fields targeted to the molecular system of interest (De Azevedo, 2011). We have been working on the development of a new computational tool to study biomolecules (De Azevedo et al., 2001), nanomaterials and the interaction between them.    

References              

De Azevedo WF Jr, Canduri F, Fadel V, Teodoro LG, Hial V, Gomes RA. Molecular model for the binary complex of uropepsin and pepstatin. Biochem Biophys Res Commun. 2001; 287(1): 277–281.   PubMed   

De Azevedo WF Jr, Dias R. Computational methods for calculation of ligand-binding affinity. Curr Drug Targets. 2008; 9(12):1031-9. PubMed     

De Azevedo WF Jr. Molecular dynamics simulations of protein targets identified in Mycobacterium tuberculosis. Curr Med Chem. 2011; 18(9):1353-66. PubMed