Molecular Modeling and Dynamics

Molecular dynamics (MD) is a computer simulation technique for concentrate the physical developments of atoms and molecules, and is along these lines a kind of N-body reenactment. The molecules and atoms are permitted to cooperate for a settled time, giving a perspective of the dynamic development of the framework. In the most widely recognized form, the directions of molecules and atoms are dictated by numerically explaining Newton's conditions of movement for an arrangement of cooperating atoms, where powers between the atoms and their potential energies are computed utilizing interatomic possibilities or molecular mechanics compel fields. The strategy was initially created inside the field of hypothetical physical science in the late 1950s yet is connected today generally in compound material science, materials science and the demonstrating of biomolecules.

  • Protein folding
  • Enzyme catalysis
  • Protein stability
  • Molecular Mechanics
  • Molecular graphics
  • Molecular Docking
  • Molecular recognition of proteins
  • DNA and membrane complexes
  • Monte Carlo Simulations
  • Molecular design software
  • Single Molecule Biophysics and Structural Biology
  • Quantum Mechanical and Semi-Empirical Calculations
  • Conformational changes associated with bio-molecular function

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