Molecular Modeling

Module 1
  1. Lock-Key principle and induced fit theory
  2. CADD and Molecular Modeling
  3. Success stories of CADD
MOLECULAR MODELING
MOLECULAR MECHANICS (MM)
  1. The concept of the force field in MM
  2. No bonded interaction potential
  3. Force field energies
  4. Classification of force fields
  5. QM/MM methods
  6. Energy minimization methods
  7. Conformational Searching
  8. Conformations of biomacromoluculesSystematic search methods
  9. Systematic search methods
  10. Random search methods
  11. Genetic algorithms
  12. Distance geometry





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