Wen Jun Xie

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

Abstract 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 K...

Evaluating Mechanical-EmbeddingML/MM for PredictingMutation Effects in Chorismate Mutase Catalysis

Abstract Predicting how mutations alter enzyme catalysis remains a central challenge in enzymology and enzyme engineering. Although quantum mechanics/molecular mechanics (QM/MM) simulations can in principle compute the activation free energy associated with enzymatic reactions, t...