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
Dr. Erin Speetzen, one of three
computational chemists on campus,
offers an explanation of this new
“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
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
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
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
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
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
highlights all the research
students have been doing.
Dr. Speetzen and her
students’ research will
be in the symposium.
students to attend the
“There’s something there for everyone, you’ll find
something you’re interested in,”