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Computational Chemistry

our computational chemistry services enhance our capabilities, enabling us to tackle complex research challenges efficiently and effectively.

Our computational chemistry services enable us to explore molecular structures, reaction mechanisms, and various properties of chemical compounds in a cost-effective and time-efficient manner.


Computational chemistry is a powerful scientific discipline that uses computer simulations and modelling techniques to study and predict the behaviour of chemical systems and molecules. At Analytica Chemie Inc, we employ computational chemistry to complement our experimental work and gain valuable insights into complex chemical processes.

Key Aspects of our Computational Chemistry Services:

  • Molecular Modelling:
    We use advanced molecular modelling techniques to predict the structures and properties of molecules and materials.
  • Quantum Mechanics:
    Our computational methods involve quantum mechanical calculations, providing accurate and detailed insights into molecular behaviour.
  • Density Functional Theory (DFT):
    DFT calculations allow us to study the electronic structure and properties of molecules with high precision.
  • Molecular Dynamics (MD):
    MD simulations help investigate the movement and behaviour of molecules over time, revealing dynamic processes.
  • Structure-Activity Relationship (SAR) Analysis:
    Computational chemistry aids in SAR analysis, understanding the relationship between molecular structure and biological activity.
  • Virtual Screening:
    We use virtual screening techniques to identify potential drug candidates and optimize lead compounds.
  • Binding Energy Calculations:
    Computational methods enable us to calculate the binding energies of molecules, facilitating drug design and optimization.

Benefits of Computational Chemistry:

  • Time and Cost Efficiency: Computational chemistry reduces the need for extensive experimental work, saving time and resources.
  • Predictive Power: Computational simulations allow us to predict chemical properties and behaviour, guiding experimental design.
  • Insights into Complex Systems: Computational chemistry provides valuable insights into complex chemical processes that are challenging to study experimentally.
  • Environmental Impact Assessment: Computational tools help assess the environmental impact of chemicals and materials.

Why Choose Our Computational Chemistry Services:

  • Expertise: Our team of computational chemists possesses extensive experience and expertise in applying various computational methods.
  • Advanced Software and Hardware: We utilize state-of-the-art software and high-performance computing resources for accurate simulations.
  • Comprehensive Analysis: Our computational chemistry services are complemented by experimental work, providing a holistic understanding of chemical systems.
  • Data-Driven Decision-Making: Computational insights inform data-driven decision-making in research and development.

At Analytica Chemie Inc, our computational chemistry services enhance our capabilities, enabling us to tackle complex research challenges efficiently and effectively. By integrating computational and experimental approaches, we provide our clients with comprehensive insights and solutions to advance their projects and drive scientific innovation. Partner with us for computational chemistry services and experience the power of computational modelling in unravelling the mysteries of chemistry.

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