The electron density obtained from QTAIM analysis acting as a strong molecular descriptor. A molecular modeling study performed in DHFR inhibitors

RODRIGO D. TOSSO; ANDUJAR SEBASTIAN; RICARDO D. ENRIZ

Congreso; 10 th Congress of the World Association of The oretical and Computational Chemists; 2014

A theoretical study of two new series of inhibitors on human dihydrofolate reductase (DHFR)has been carried out using molecular modeling techniques. First, we performed MolecularDynamics (MD) simulations on the different ligand-receptor complexes. In the next step, wecarried out semiempirical (PM6), ab initio and DFT (Density Functional Theory) calculationsusing a reduced model of the active site of the enzyme