Molecular Modeling & Dynamics

Molecular Modelling and Dynamics

Molecular dynamics (MD) is a computer simulation method for understanding the physical movements of atoms and molecules. The interaction between atoms and molecules is for a fixed period of time, giving a view of the dynamic evolution of the system. The molecular simulation uses powerful computers to know the interactions between atoms and to understand the properties of materials. Such simulations involve methods that range from very small quantum mechanical calculations on atoms to classical dynamics of large groups of molecules on a timescale of milliseconds or longer.

These techniques are used in various fields of drug designcomputational chemistry, materials science and computational biology for knowing macromolecular systems ranging from small to large biological systems. Simplest calculations can be achieved manually, but computers are required to perform molecular modelling of the large-sized system. The common feature of molecular modeling methods is the atomistic level description of the molecular systems. This may include treating atoms as the smallest individual unit or explicitly modeling electrons of each atom. 

  • Potentials In Molecular Dynamics

  • Steered Molecular Dynamics

  • Molecular Dynamics Algorithms

  • Incorporating Molecular Dynamics 

  • Design Constraints      

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