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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Computational protein design: structure, function and combinatorial diversity
Seung-gu Kang1, Jeffery G Saven
1Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, PA 19104, USA.
Abstract:
Computational protein design has blossomed with the development of methods for addressing the complexities involved in specifying the structure, sequence and function of proteins. Recent applications include the design of novel functional membrane and soluble proteins, proteins incorporating non-biological components and protein combinatorial libraries.
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