Computational protein engineering: bridging the gap between rational design and laboratory evolution.

It is important to point out that, despite the concerns that may arise from the fact that the EVB approach sacrifices precision due to the fact that it is semi-empirical, all quantum chemical approaches use approximations to varying extents, and, for instance, the inherent errors in commonly used DFT approaches can be quite significant (see discussion in e.g., [ 75 ] and references cited therein), and the reliability of the results are heavily dependent on the precise functional and basis set used.

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