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. Author manuscript; available in PMC: 2016 Jun 1.
Published in final edited form as: Proteins. 2015 May 8;83(6):1151–1164. doi: 10.1002/prot.24808

Algorithm 1.

Partitioning Continuous Rotamers (PartCR) Algorithm

1: Ebest ← ∞, I ← ∞
2: while I > ECUT do
3:  Prune and remove rotamers using I
4:  Find using WCSP framework
5: Ebest ← min(Ebest, ET())
6: IEbestE()
7: L ← {}
8: while E(L) ≤ Ebest do
9:   Find the rotamer ir with the largest bound error, ε(ir)
10:   newRots ← PartitionRotamer(ir)
11:   Replace ir with newRots in Emat
12:   Recalculate energies for newRots
13:   L ← newConfs(newRots, )
14: end while
15: end while
16: Enumerate remaining conformations with modified A* until minGMEC is found (See text)