Abstract
In this work, we computationally studied how a viral RNA polymerase (RNAP) from bacteriophage T7 under lab-directed evolution pressure evolves into mutant variants that switch the RNAP function on recognition of T7 promoter into T3 promoter. We first constructed a closed initiation complex of T7 RNAP via docking an apo RNAP onto ∼30 bp DNA, and then built up all-atom simulation systems for both the wild-type (wt) T7 RNAP and a series of mutant (mt) RNAPs, with each of them in complex with the T7 vs T3 promoter for comparison.
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