Structural Biology

Molecular Modeling and Dynamics

Theoretical and practical techniques that are used to simulate the behaviour of macromolecules are a part of molecular modelling. Many different fields, including drug design, process chemistry, materials science, and process biology, use molecular modelling tools. These techniques are employed to learn about and comprehend the characteristics of molecules. Molecular simulation is one of the most important uses for molecular modelling. This method frequently makes use of powerful computers to simulate atom interactions and determine the characteristics of materials. In such simulations, methods range from coarse-grained classical dynamics of vast teams of molecules on timescales of milliseconds or longer to horribly intricate quantum mechanical computations on atoms.

Molecular dynamics (MD) is the study of motions in matter.