1: |
Ebest ← ∞, I ← ∞ |
2: |
while
I > ECUT do
|
3: |
Prune and remove rotamers using I
|
4: |
Find ℓ using WCSP framework |
5: |
Ebest ← min(Ebest, ET(ℓ)) |
6: |
I ← Ebest − E⊖(ℓ) |
7: |
L ← {ℓ} |
8: |
while
E⊖(L) ≤ Ebest
do
|
9: |
Find the rotamer ir ∈ ℓ 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, ℓ) |
14: |
end while
|
15: |
end while |
16: |
Enumerate remaining conformations with modified A* until minGMEC is found (See text) |