Study of interaction patterns in structures of protein-ligand complexes: applications in molecular coupling simulations

Molecular interaction prediction algorithms, or molecular coupling algorithms, are an essential component in the rational drug design process, and also have important applications in fields such as biotechnology, nanotechnology, etc. in spite of the significant advances that have occurred during the last decade in the development of these algorithms, several important limitations and challenges remain to be overcome, so that the development of molecular coupling methods continues to be a very active research area.

Achieve a better understanding at the atomic-molecular level of the interactions between proteins and other molecules, and use this knowledge in the creation of better prediction methods of these interactions

Articles isi wos or scopus, accepted. lecture at the international congress of training and modeling in basic sciences. obtaining new basic knowledge about the physical-chemical nature of the molecular interactions between proteins and other molecules. possible applications in the development of new algorithms for virtual screening of new drugs. possible applications in the development of more efficient methodologies for the search and computational design of new medicines.