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What Is Protein Design?
In both cases, one of the key elements that you need is a good understanding and model of the physics that govern the interactions between amino acids in solution. So we use what we know about the physics and the data that's accumulated in decades of research to actually infer what the physics looks like. This can be used by the computer to estimate at any single time whether a particular amino acid sequence will have the properties that you want in terms of the function. machine learning plays a role here.