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Paper: BT-403 Principles of Drug Designing
Unit-III
Molecular Modeling methods: Quantum Mechanics - MO theory methods (Presentation link)Molecular modeling: DFT; Semi-empirical, Molecular mechanics - Empirical methods, Force field (Presentation link)Energy minimization/Geometry optimization (Presentation link)Conformational search concept and algorithms (Presentation link)Perturbation Free Energy (Presentation link)Molecular Mechanics: Electrostatic models, points charges, solvent and modeling reactivity (Presentation link)Unit-IV
Molecular dynamics and Metropolic Monte Carlo simulation (Presentation link)Calculation and analysis of molecular field: Electrostatic. steric field, H-bonding and Hydrophobic interaction (Presentation link)Active Site conformation: Enzyme active site and binding site (Presentation link)Enzyme mechanism of catalysis and inhibition (Presentation link)Drug Designing: Ligand based drug designing, Structure based drug designing: De Novo Drug Designing and CADD (Presentation link)Docking method: Study of molecular interactions (Presentation link)3D Molecular structure database search and automated molecular structure drawing (Presentation link)