The problem with ab-initio methods in this context is the sheer number of non-covalent interactions present in these large proteins. A simple protein would requ

The problem with ab-initio methods in this context is the sheer number of non-covalent interactions present in these large proteins. A simple protein would require a hybrid quantum mechanic/molecular mechanics simulation to even approximate the vibrational energy required to validate equilibrium. These proteins are so massive that we often use Daltons [1] as an averaged measure of molecular weight. Conceptually one of the most promising applications of quantum computing is theoretical chemistry, and we are only now starting to make progress in this avenue [2]. I anticipate it would require quantum computing to explicitly optimise large folded proteins. 1. https://en.m.wikipedia.org/wiki/Dalton_(unit) https://en.m.wikipedia.org/wiki/Dalton_(unit) 2. https://arxiv.org/abs/2004.04174 https://arxiv.org/abs/2004.04174