Prediction of Distal Mutation Effects in Enzymes via Integration of Molecular Dynamics Descriptors and Zero-Shot Model.

Abstract excerpt

Identifying beneficial distal mutations remains a key challenge in enzyme engineering, as such residues can regulate activity through long-range dynamical coupling and allosteric communication. Although protein language models effectively capture sequence and evolutionary information, they lack explicit representation of conformational dynamics in the presence of the substrate, limiting their ability to detect...

Topics

• Molecular Dynamics Simulation
• Mutation
• Enzymes
• Catalytic Domain
• Protein Engineering