Frontiers Section Editor (Bioinformatics and Biophysics) for the Current Drug Targets ISSN: 1873-5592


Section Editor (Bioinformatics in Drug Design and Discovery) for the Current Medicinal Chemistry ISSN: 1875-533X


Section Editor (Combinatorial/Medicinal Chemistry) for the Combinatorial Chemistry & High Throughput Screening ISSN: 1875-5402


Member of the Editorial Board for the Current Bioinformatics ISSN: 2212-392X (Online) ISSN: 1574-8936 (Print)


Member of the Editorial Board for the Organic & Medicinal Chemistry International Journal ISSN: 2474-7610


Section Editor in Chief (Bioinformatics) for Bioengineering International. ISSN 2668-7119


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 it clear that it is our ultimate goal to simulate molecules. On the other hand, it is evident that computer power only limits simulations of polymers. Therefore, the development and application of classical and hybrid methodologies still have a beneficial impact to assess the behavior of molecules (de Azevedo and 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 new computational tools to study biomolecules (de Azevedo et al., 2001) and the interaction between them (Bitencourt-Ferreira and de Azevedo, 2019).


Bitencourt-Ferreira G, de Azevedo WF Jr. Molecular Dynamics Simulations with NAMD2. Methods Mol Biol. 2019; 2053: 109–124.   PubMed   

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): 1031–1039. PubMed     

de Azevedo WF Jr. Molecular dynamics simulations of protein targets identified in Mycobacterium tuberculosis. Curr Med Chem. 2011; 18(9): 1353–1366. PubMed