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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Wen-Jun Xie

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Sep 2026

KRstereo: Predicting β-Hydroxy Stereochemistry in Polyketides Using Protein Language Models

Polyketides are a major class of bioactive natural products whose activities are often determined by the stereochemistry of β-hydroxyl groups. In type I polyketide synthases (PKSs), ketoreductase (KR) domains establish these stereocenters, making accurate prediction of KR stereochemistry important for natural product...

Hsin-Ying Tsai, Wen-Qiang Xu, Wen-Jun Xie et al. · 0 citations
Open access Aug 2026

Evaluating Mechanical-Embedding ML/MM for Predicting Mutation Effects in Chorismate Mutase Catalysis

A mechanical-embedding machine learning potential/molecular mechanics (ML/MM) protocol for predicting mutation effects on chorismate mutase catalysis, a model system extensively studied both experimentally and computationally is benchmarked.

Zi-Chen Sun, Yi-Fan Li, Wenqiang Cui et al. · 1 citation

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