The evaluation of protein-ligand binding free energies using advanced potential energy function
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Format: | Thesis Book |
Language: | English |
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Table of Contents:
- 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