Molecular Modeling and CADD Program

Topics Covered

• Semi-empirical Methods

• Quantum Mechanical (ab initio) Methods

• Molecular Mechanics

• Molecular Dynamics

• Sequence Analysis and Homology modeling

• Molecular Docking

• QSAR

• Free Energy Calculation Methods

• Fragment Based molecule Design

• NCE Discovery Case Studies

Project Works

1) Receptor–Ligand interactions (Docking/Scoring functions)

2) Dynamic behavior of the Macromolecules (Molecular Dynamics).

3) Quantitative Structure Activity Relationship (2D/3D QSAR).

4) Autoimmune Disorders, Cancer, Metabolic Disorders like Diabetes

5) Neurological Disorders, Systems Biology, Metabolic Engineering

6) 3D Pharmacophore Modeling.

7) Biological Pathway Modeling, Algorithm Development, Pharmacophore construction, QSAR
8) Insilco Database Screening.

9) Binding Free Energy Calculations (Molecular mechanics).

10) Protein Homology Modeling (Comparative modeling).

11) Structure Based Molecule Designing.

12) Insilco ADME/Tox prediction.