New research from the Kindt Group was recently featured in eScienceCommons. The Kindt Group, in collaboration with students in the Mathematics and Computer Science Department, has developed a new method to calculate equilibrium constants using small-scale simulations. The software, which reduces computing time using tricks derived from number theory, has been named PEACH for “partition-enabled analysis of cluster histograms”. Moving forward, this method will give scientists the ability to simulate the behavior of numerous molecules and explore how molecular structures dictate assembly.
“‘Our method will allow computational chemists to make better predictions in simulations for a wide range of complex reactions — from how aerosols form in the atmosphere to how proteins come together to form amyloid filaments implicated in Alzheimer’s disease,’ says James Kindt.”