That's a solid question. We know the sequence of amino acids, we know what order they are in. but remember they are assembled 1 at a time inside the cell. Ands

That's a solid question. We know the sequence of amino acids, we know what order they are in. but remember they are assembled 1 at a time inside the cell. Andso the way they fold 1 at a time is different from simulating how the whole thing end-to-end will fold. another thing to be aware of is the environment in which it folds, the local pH can affect which -OH groups exist as OH or as O(minus), which affects the way it folds. Then there is local salt concentrations, various proteins incorperate calcium, magnesium or other metals into the structure. There are Post-translational modifications that are made, where other enzymes come in and snip bits off, add sugars to proteins, catalyse S-S bonds etc. Finally, we want to know how they are folded because we want to be able to modify their behavior. If you know that an enzyme is key in a disease you might want to design a drug molecule that can fit into its active site, for that we need to know how the protein is folded.