Multiscale computational analysis reveals enhanced allosteric modulation of Nav1.5 by dual binding of dapagliflozin and ertugliflozin

The compressed file contains all the parameter topology files, starting pdb files and all MD simulation scripts. There are two parts—one for all the atomistic simulations and one for the coarse-grain simulation. Main Journal paper link (Nature Scientific Reports): https://doi.org/10.1038/s41598-025-30298-6 Contact: Arkapravo Chattopadhyay ([email protected]) or Dr. Khaled Barakat ([email protected]) for further information.