Mathematical Analysis to Recover Lost Information in Molecular Simulations

Researchers at the National Science Foundation at the University of Oregon have discovered an analytical approach to recover missing atomistic information such as thermodynamic energy and surface friction during dynamic molecular simulations.

Scientists across the world use dynamic molecular simulations to view atom resolution in order to study the properties of materials and processes. Simulations show exactly how atomic structures behave under certain conditions. Simulation of plastic, DNAs, glasses, proteins, polymers and biological systems has been done by studying macromolecules in motion for short time periods. However, critical information like the loss of thermodynamic energy and surface fiction were removed by modelers in order to access the simulations for a longer period of time. Simulations which withhold atom information are called coarse-grained models. At the same time researchers also acknowledge the fact that including all the atomistic details in the simulations can cause errors in the algorithms and in turn force the computers to take a long time in running the simulation.

According to this research analytical methods were favoured more than numerical methods to prove that the right kind of motion can be produced and the real dynamics of the atom can be studied without compromising on the loss of important information if fewer details are included. This in turn eliminates the need to conduct separate simulations to study the information which is lost during coarse grained models.