Molecular Modelling and Dynamics

Molecular modeling is a computer-based technique for determining and representing the three-dimensional structures of the molecules, also the properties associated with these 3-D structures. The main applications of molecular modeling are the generation of protein structures, molecular structure visualization, and determination of molecular properties.

Molecular dynamics simulation is a technique to study the structure and functional relationship of macromolecules. It mimics the real-life motion of atoms and molecules.

  • Potentials In Molecular Dynamics
  • Steered Molecular Dynamics
  • Molecular Dynamics Algorithms
  • Incorporating Molecular Dynamics
  • Design Constraints

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