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. Author manuscript; available in PMC: 2015 Jun 16.
Published in final edited form as: J Chem Theory Comput. 2015 Mar 20;11(5):2292–2306. doi: 10.1021/ct501031m

Figure 5.

Figure 5

(A) A* times with and without EPIC. Five designs that did not finish without EPIC are shown on the right in red. (B) Proportions of each type of fit (see Section 3.6) required in EPIC calculations. The “quartic*” category includes both full quartic fits and quadratic fits with quartic terms added for D10 or for D100. Fits were all made as high-degree as needed to obtain a residual below 0.0001, as described in Section 3.6. Some fits have substantially lower residuals, especially quadratic fits without SAPE, since no lower fit degrees were allowed. (C) Speedups due to different EPIC methods compared to A* based on pairwise lower-bound energies; standard EPIC includes both SAPE and minimization of partial conformations. PF denotes partition function calculations; the others are GMEC calculations.