Computational Chemistry

1. Applications
   1. Drug Design and Discovery
      1. Virtual Screening
         1. High-Throughput Screening
         2. Structure-Based Virtual Screening
         3. Ligand-Based Virtual Screening
      2. Lead Optimization
         1. Structure-Activity Relationship (SAR) Analysis
         2. Quantitative Structure-Activity Relationship (QSAR) Models
         3. Molecular Docking
         4. Molecular Dynamics for Lead Refinement
      3. Pharmacophore Modeling
         1. Identification of Key Features
         2. Alignment of Active Compounds
         3. Pharmacophore Refinement and Validation
   2. Materials Science
      1. Polymer Modeling
         1. Predicting Mechanical Properties
         2. Chain Conformation Studies
         3. Polymers at Interfaces
      2. Nanotechnology
         1. Nanoparticle Design and Synthesis
         2. Modeling Nanostructures
         3. Applications in Drug Delivery and Electronics
      3. Catalysis
         1. Catalyst Design and Development
         2. Mechanistic Studies of Catalytic Reactions
         3. Computational Screening of Catalysts
   3. Biochemistry
      1. Protein-Ligand Interactions
         1. Docking Studies
         2. Affinity Prediction
         3. Binding Mode Analysis
      2. Enzyme Mechanisms
         1. Transition State Modeling
         2. Quantum Mechanical/Molecular Mechanical (QM/MM) Studies
         3. Enzyme Engineering and Design
      3. Protein Folding
         1. Folding Pathway Analysis
         2. Chaperone Interactions
         3. Misfolding and Disease Studies
   4. Environmental Chemistry
      1. Atmospheric Chemistry
         1. Pollutant Reaction Mechanisms
         2. Climate Modeling
         3. Ozone Layer Interaction Studies
      2. Pollutant Modeling
         1. Fate and Transport Simulation
         2. Degradation Pathways
         3. Risk Assessment Models
      3. Renewable Energy
         1. Photovoltaic Material Design
         2. Hydrogen Production and Storage
         3. Biofuel Conversion Efficiency Analysis