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 biomolecule

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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