This study combined experimental data and computer simulations to elucidate the molecular bases of the interaction between valproic acid (an anticonvulsant agent used to treat epilepsy and other disorders) and voltage-gated sodium channels. Initially highly purified recombinant proteins (voltage-gated sodium channels) were used to test their interaction with valproic acid through circular synchrotron dichroism and electrophysiology measures. The experimental analyzes were complemented by computer simulations using computational resources from the National High Performance Processing Centers (CENAPAD-UFC and CESUP-UFRGS). The results obtained showed great consistency between the experimental data and the computer simulations, deepening the knowledge about the binding sites of this drug in the sodium channels and suggesting a new site of action for antiepileptic agents through a specific mechanism of regulation of these channels via modulation voltage sensors. These data expand the understanding of this complex system and represent a new opportunity for the rational planning of antiepileptic drugs in the pharmaceutical industry. The work entitled “Valproic acid interactions with the NavMs voltage-gated sodium” was recently published in the Proceeding of the National Academy of Sciences of the United States of America (PNAS) and was carried out in partnership with researcher Geancarlo Zanatta, from the Department of UFC physics, and researchers from research centers at Birkbeck College (University of London), Feinberg School of Medicine (Northwestern University) and Pfizer.