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Molecular docking serves as an important tool in modeling protein-ligand interactions. Most of the docking approaches treat the protein receptor as rigid and move the ligand in the binding pocket

Molecular docking serves as an important tool in modeling protein-ligand interactions. Most of the docking approaches treat the protein receptor as rigid and move the ligand in the binding pocket through an energy minimization, which is an incorrect approach as proteins are flexible and undergo conformational changes upon ligand binding. However, modeling receptor backbone flexibility in docking is challenging and computationally expensive due to the large conformational space that needs to be sampled.

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    Date Created
    • 2015
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  • Text
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    • Partial requirement for: Ph.D., Arizona State University, 2015
      Note type
      thesis
    • Includes bibliographical references (pages 126-146)
      Note type
      bibliography
    • Field of study: Biochemistry

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    by Ashini Bolia

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