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Computational Chemistry

Computational Chemistry is a field that utilizes computer simulations and theoretical methods to investigate chemical phenomena. It involves applying mathematical models and algorithms to study the structure, properties, and behavior of molecules and materials at atomic and molecular levels. Computational chemistry plays a crucial role in predicting molecular interactions, designing new compounds, optimizing reaction pathways, and understanding complex chemical systems. It integrates principles from physics, chemistry, mathematics, and computer science to provide insights into chemical processes that are challenging to study experimentally.

  • Molecular Modeling
  • Quantum Mechanics 
  • Molecular Dynamics
  • Density Functional Theory (DFT)
  • Force Field Methods
  • Structure-Activity Relationship (SAR) Studies
  • Virtual Screening
  • Quantitative Structure-Activity Relationship (QSAR)
  • Protein-Ligand Docking
  • Chemical Reaction Mechanisms
  • Solvation Models
  • Electronic Structure Calculations
  • Materials Simulation
  • Drug Absorption, Distribution, Metabolism, and Excretion (ADME)
  • Cheminformatics
  • Bioinformatics
  • Machine Learning and AI
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