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Dynamic computer simulations of molecular systems depend on finite time steps, but these introduce apparent extra work that pushes the molecules around. Using models of water molecules in a box, researchers have learned to separate this "shadow work" from the protocol work explicitly modeled in the simulations.
Credit: Lawrence Berkeley National Laboratory |
Scientists have devised a way using nonequilibrium statistical mechanics to study molecular simulations without the accompanying errors in data gathering.
Scientists look at nonequilibrium statistical mechanics to simulate molecular behavior in a much more natural way. Most models are always at flux. They are continuously in motion and changing. This method tries to interpret real world mechanics into a computer simulation.
The Cell
The smallest form of life is a single cell. The cell is made up of molecules. Science tries to understand how these molecules interact with each other through microscopes.
Microscopes have limitations on the size of the objects it can observe. On a molecular level where microscopes cannot clearly observe, science looks at computer simulations.
A computational microscope doesn't use lenses or glass, it uses a computer to simulate molecules and how they act and interact. An example would be a simulation on how a virus enters and infects a healthy host. By studying its interactions on a simulation, scientists can understand its mechanics.
Simulations and Algorithms
At the heart of a computer simulation is its algorithm. It is a series of instructions on how a particular model or any of the model's components would behave given a particular scenario. There are many factors to take into account when creating an algorithm that would simulate the behavior of a molecule. Some factors to consider are the temperature, environment, time (duration), amount of light, and motion and direction of the molecule.