In Silicio Simulation of Chemical Phenomena

As an undergraduate working in a mass spectrometry lab, my ears always perk up when I hear the term “computational chemistry” mentioned. Without getting into too much detail, computational chemistry allows for the simulation of chemical phenomena “in silicio”. Some of the uses of this technique include the validation of proposed chemical structures and modification of proposed reaction mechanisms (A mechanism is a step by step illustration of believed electron movement during a particular chemical reaction). One of the most popular pieces of software that chemists use for this is called Gaussian09. To give an idea of how much value chemists place on the results generated by this software—a site license for the most up to date version costs approximately seven thousand dollars.

Despite the existence (and experimentally verified accuracy) of the mathematical equations at work in computational chemistry—the software cannot actually “come up” with any chemistry at all. The art of creating reasonable inputs that ultimately generate meaningful outputs remains the job of the chemist. In other words, its possible to ask the computer to perform a simulation on a chemical compound that doesn’t exist. It is for this reason that computational chemistry will never replace the need for comprehensive chemistry education. However, the results that are generated when reasonable inputs are provided can provide data which support or help reject a particular hypothesis like any other experimental technique.

Computational chemistry plays a tremendous role in the multi hundred billion global business that is the pharmaceutical industry. The desire for growth coupled with the desire to cut research and development costs means that big pharma will rely more and more on these in silicio technques in the future. This likely increase in demand means that more computer science professionals will be employed to create and update future versions of these applications.