What do you mean by "Quantum Mechanical Simulations" ?
One of the primary motivations in the early history of quantum computing was a statement from Richard Feynman that a quantum computer would be able to effectively simulate quantum systems. To that end, a lot of the nearest term quantum programs people are trying to run (and have run) are simulations of ground states of atoms and molecules. These are very classically resource intensive, but IBM has done this to good success on smaller highly symmetric molecules using their current quantum computers.
On the other hand, if you are wondering if we can test Quantum Mechanics as a theory using a Quantum Computer things like Bell's Inequalities can be tested. This is a proof that a system is Quantum Mechanical, as there is an inequality which can only be broken if using entanglement. The article linked has a good explanation, and goes into some of the experimental verifications which have already been done, but such a test is one of the ways to ensure that a given Black Box Computer is quantum is nature.