Catalytically Perfect Enzymes
Protein Complexes with Interchangeable Parts
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Updated: Jan 8, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Ding Luo1, Huining Ji1, Baodong Hu2,3,4,5
1State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, P. R. China.
We developed GEMS, a new framework for enzyme engineering that uses multiple data types to predict beneficial mutations. GEMS improves enzyme function by accurately modeling complex protein interactions, outperforming existing methods.
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