Speedy molecules! Accelerating the calculation of reaction rates.

Robin Shannon


We recently published a paper on a new method to accelerate kinetics simulations entitled “A Simple “Boxed Molecular Kinetics” Approach To Accelerate Rare Events in the Stochastic Kinetic Master Equation”. The fundamental question of how quickly chemicals react, or more generally transform, from one state to another, underpins countless scientific fields. If you want to understand how long some pollutant sticks around in the earths atmosphere then you need to understand what other chemicals may interact with this pollutant and the rate or speed at which these interactions occur. In the human body floppy proteins wrap themselves into different shapes and the rate at which they transform from shape to shape is vital to our understanding issues such as Alzheimer’s. These problems, and many, more are encapsulated by the field of chemical kinetics.

A long-standing research interest of ours is in methods to calculate the rate of chemical reactions theoretically…

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