Molecular　dynamics　(MD)　simulations　with　a　quantum　correction　were　used　to　study　the　0.5　mol%　V5+/TiO2　rutile　under　conditions　of　300　K　and　101　kPa.　The　interatomic　potential　function　in　MD　simulations　is　composed　of　Coulomb,　short-range　repulsion,　van　der　Waals,　and　Morse　interactions.　The　topology　of　rutile　was　found　to　undergo　a　large　deformation　when　Ti4+　is　replaced　by　V5+,　which　can　be　related　to　the　difference　of　valence　and　ionic　radius　between　V5+　and　Ti4+.　The　graphed　distributions　of　Ti-O　and　O-O　bond　lengths,　and　O-Ti-O　angles　are　all　broaden.　The　simulations　showed　that　when　Ti4+　is　replaced　by　V5+,　the　V5+　moves　out　of　the　O-6　polyhedron　and　toward　the　interstice　between　TiO6　octahedra,　which　results　in　serious　distortion　of　the　octahedra　near　the　interstice,　but　the　phase　with　0.5　mol%　V5+　doping　still　remains　in　rutile.　The　structural　features,　such　as　the　bond　lengths,　migration　of　the　dopant,　and　crystal　phase　in　the　MD　simulation　are　consistent　with　the　experimental　observations　by　FTIR,　Raman,　XRD　and　ESR.