A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
Keywords: سازنده پواسون-بولتزمن حل کننده; 1-NP; 1-naphthol; APBS; adaptive Poisson-Boltzmann solver; DBI; Davies-Bouldin index; DMSO; dimethylsulfoxide; EC; extracellular buffer; GAFF; generalized amber force field; hERG; human ether-á-go-go-related K+ ion channel; IC; intracellular buffer;