Binding of sodium channel inhibitors inside the pore explored using metadynamics simulations

Free energy surfaces (FES) show the drug binding in the pore and fenestrations of the cardiac Nav1.5 channel. These were produced using well-tempered metadynamics simulations, biasing the drug centre of mass position along the x, y and z coordinates relative to the protein. Three-dimensional (fes3d.dat) and two-dimensional (fes2d.dat), from top-down and two side-on views are provided for 13 different simulations for the following drugs:

flecainide (neutral and protonated)

bupivacine (neutral and protonated)

mexiletine (neutral and protonated)

etidocaine (neutral and protonated)

lamotrigine (neutral)

lacosamide (neutral)

sipatrigine (neutral)

tolperisone (neutral)

riluzole (neutral)

Data for pore residue interactions detected for each of the 13 different drugs across the top five clustered frames shown in csv file.