Emily Showers firstname.lastname@example.org
Technology has touched nearly every aspect of modern life. Technological advances are made every day and the University of Wisconsin-Stevens Point chemistry department is quickly adapting to meet new needs.
One of the newest branches of chemistry formed is called “computational chemistry.”
Dr. Erin Speetzen, one of three computational chemists on campus, offers an explanation of this new branch.
“Computational chemistry is using computers in order to model the behavior of molecules. These molecules can range anywhere from ones that are only a couple atoms to large biomolecules,” Speetzen said.
Computational chemistry is most commonly used in pharmaceutical research. However, computational chemistry does not completely wipe out the need for experimentation chemistry or working with actual chemicals.
Speetzen emphasized in order for drugs to be analyzed computationally, the theory for the chemistry aspects (i.e. binding, making bonds) has to exist physically in order to be made into a computer program that will predict these properties.
Being able to look at molecules and model how they behave on a computer has its advantages.
“It cuts down on time and money. A person could have 100 different drugs to test of which only 90 actually work. Analyzing the properties of the drug computationally will narrow down the choices of which drugs can be tested,” Speetzen said.
Testing a potential drug molecule is a tricky business. A group of molecules that have a common structure could have the potential to work, but if one bond is rotated at a slightly different angle or if there is a difference of one atom in a structure, it could dramatically effect the way the drug works.
In a typical experimental setting, various reactions using expensive chemicals would be carried out to create the different variations of the drug. These drugs would then have to be analyzed for binding angles, functional groups, groups of atoms that give the drug its chemical properties and other properties.
The beauty of computational chemistry is these experiments only need to, in theory, be done once, then the information is stored into a database and computer programs can be written to predict how that drug and molecules similar to it will behave.
Even though computational chemistry has some advantages there are setbacks to be considered.
“If we don’t have a theory we can’t write a program for it,” Speetzen said.
If a reaction is hard to replicate in the real world, it is impossible to create a program to predict how it will behave. If the reaction cannot be created in the physical world it cannot be replicated in the computational world.
Dr. Speetzen and her research students are studying a type of molecule called a flavonoid, which is found in various fruits. They are trying to determine which of these flavonoids could act as an anti-cancer drug.
Assistant dean of the College of Letters and Science Mark Williams is happy to see students and faculty interact with each other on research projects like this. Every spring semester there is a research symposium, which highlights all the research students have been doing.
Dr. Speetzen and her students’ research will be in the symposium. Williams encourages students to attend the research symposium.
“There’s something there for everyone, you’ll find something you’re interested in,” Williams said.?