ArticleACS physical chemistry Au2026
Molecular Basis of pH-Dependent Activity in T7 RNA Polymerase Revealed by Constant pH Replica Exchange Molecular Dynamics.
Article in ACS physical chemistry Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
T7 RNA polymerase (T7 RNAP) catalyzes in vitro transcription (IVT) for mRNA vaccines and therapeutics, yet the molecular basis of its pH-dependent activity remains unclear. Here we employ constant pH replica exchange molecular dynamics (pH-REMD) spanning pH 4.75-9.15 (2.88 μs total sampling) to characterize pH-dependent conformational dynamics of the T7 RNAP initiation complex. Our simulations reveal that His811, adjacent to catalytic Asp812, functions as the primary active site pH sensor (p
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