Computational Chemistry and Cheminformatics

Computational chemistry describes the use of computer modelling and simulation including ab initio approaches based on quantum chemistry, and empirical approaches to study the structures and properties of molecules and materials. Computational chemistry is also used to describe the computational techniques aimed at understanding the structure and properties of molecules and materials. The calculations are based primarily on Schroedinger's equation and include:

  1. Calculation of electron and charge distributions
  2. Molecular geometry in ground and excited states
  3. Potential energy surfaces
  4. Rate constants for elementary reactions
  5. Details of the dynamics of molecular collisions

Cheminformatics is the couple use of computer and informational techniques to a wide range of problems in the field of chemistry. These in silico techniques are used, for example, in pharmaceutical companies in the process of drug discovery. These methods can also be used in chemical and allied industries in various other forms. Also deals with graph mining, molecule mining etc.

 

  • Chemoinformatics and its applications
  • Cheminformatics tools for drug discovery
  • Quantitative structure activity relationship
  • Bioinformatics

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