When you draw a cake on the computer using MS Paint, you are simulating it's shape, but you cannot simulate the taste with that method.
When you play with some chemistry software, you can possibly simulate the amount of sugars, carbohydrates, etc., and that may get
you closer to an idea how it may taste, but it won't simulate the shape.
You need to decide what attributes of your system you wish to simulate, and find the appropriate method. Your model could be highly complex,
or it could be simplistic.