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

Saved in:
Bibliographic Details
Main Author: Noor Asidah Mohamed (Author)
Format: Thesis Book
Language:English
Subjects:
University of Southampton
Proteins-chemistry
Ligands (Biochemistry)
Protein Binding
Malaysia
Tags: Add Tag
No Tags, Be the first to tag this record!
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

Similar Items