ABSTRACT
The function of a protein is largely a consequence of its structure. Hence, as our understanding of a protein’s structure progresses from its primary structure (its sequence of amino acids) to its secondary structure (its subordinate, local 3-D structures such as alpha helixes and beta strands), to its tertiary structure (the full, 3-D folded conformation), to its quaternary structure (functional complexes with other proteins), our ability to understand the protein’s function likewise improves. Were an accurate method of predicting a protein’s tertiary structure directly from its primary structure-a so-called de novo prediction of protein structure-to exist, it would unlock a wide array of extraordinarily valuable applications, from drug design to medical diagnostics. Some of the complicating factors that confound de novo prediction of protein structure include
1. Approaches that rely on molecular dynamics (MD) are simplications that still require massive amounts of processing power.
