The evaluation of protein-ligand binding free energies using advanced potential energy function

The evaluation of protein-ligand binding free energies using advanced potential energy function

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书目详细资料
主要作者: Noor Asidah Mohamed (Author)
格式: Thesis 图书
语言:English
主题:
University of Southampton
Proteins-chemistry
Ligands (Biochemistry)
Protein Binding
Malaysia
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书本目录:
  • 1. Introdcution
  • 2. Theory
  • 3. Evaluation of solvation free energies for small molecules with the AMOEBA polarisable force field
  • 4 Evaluating parameter and methodology in binding free energy calculations of cytochrome c peroxidase
  • 5. Assessment of AMOEBA polarisable force field heme parameters
  • 6. Evaluation of Protein-Ligand binding free energies of cytochrome c peroxidase with AMOEBA polarisable force field
  • 7. Conclusion

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