Multiscale Modeling, Simulation & Molecular Graphics

Molecular modelling exhibits all the hypothetical methods and computational procedures used to mimic the behavior of macromolecules. In conventional monoscale modeling and simulation approaches, the scope and validity of a biological model is restricted to a specific time and space scale.

Molecular simulation requires the use of the efficient computers in stimulating the interactions among the atoms to study the material properties, these simulations based on the methods help in the quantum mechanical results ranging from atoms to clusters of molecules based on the time from milliseconds or longer.  Molecular Graphics helps in characterizing the global and local properties of molecules, processes and chemical reactions.

The techniques are applied in various emerging fields like drug designing in labs, computational chemistry, materials science and computational biology for studying macromolecular systems ranging from small to large biological systems. The techniques are performed using the computers for modelling, research studies, properties of atoms and molecular interactions. 

  • Drug design
  • Materials Science
  • Protein folding
  • Enzyme catalysis
  • Protein stability
  • Conformational changes associated with biomolecular function
  • Molecular recognition of proteins, DNA and membrane complexes

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