Computational evolution of poly(U) polymerase for efficient and controlled RNA oligonucleotide synthesis.

Abstract excerpt

Template-independent polymerases such as poly(U) polymerase (PUP) hold promise for enzymatic RNA synthesis but are limited by inefficient incorporation of modified nucleotides. Here, we describe a multi-round, closed-loop workflow integrating Gaussian accelerated molecular dynamics (GaMD), machine learning (ML), and generative artificial intelligence (AI) to engineer PUP variants with enhanced activity and...

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• Machine Learning
• Molecular Dynamics Simulation
• Mutation
• Oligonucleotides
• Protein Engineering