Research Article
patGPCR: A Multitemplate Approach for Improving 3D Structure Prediction of Transmembrane Helices of G-Protein-Coupled Receptors
Algorithm 1
Refinement by single pipeline (
,
).
Input: is starting conformation, TM is the set of residue numbers for TM | regions, Loop is the set of residue numbers for loop regions. | Output: conformation after TM refined | is the Rosetta membrane energy function with S. | is the Rosetta score3 energy function. | = getHelixAxis(); | = getMembrane(); | for to STAGE2_CYCLES do | = transferHelix(P, TM , RND(−5, 5), RND(−5, 5), RND(−5, 5)); | if () ; | end for | for to 180 do | = spinHelix(P, TM , , ); | if () ; | end for | for to STAGE4_CYCLES do | = tiltGaussianHelix(P, TM , , 30, 6); | if (()) ← ; | end for | LoopModelRandomly(Loop , ) | P = crossHelices(P, TM ); | Output: ; |
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