Chemistry on Computers

Become a member of the Killian Research Group!

Are you interested in learning how to use computers to perform real chemistry experiments? The Killian Research Group is always looking for motivated new members.

"But, I only use my computer to watch TikTok and argue politics on-line!" No problem! While it certainly helps if you have some computer background, we start you out with the basics.

FAQ

1. Can only chemistry majors join?

No! We are looking for students who are interested in any science, not just chemistry. Molecular simulations are an important part of an ever-widening range of science fields. Biology, physics, materials science, statistics, and data science are several very closely related disciplines.

2. What year do I need to be?

We accept Freshmen through Seniors. The more science background you have the better. The earlier you join, the more meaningful work you can accomplish.

3. I've never used a Linux operating system. Is this a problem?

No! Student researchers will typically register for one or two semesters of CHM 1990 (or equivalent). During this introductory semester, you will learn to interact with the AlmaLinux OS.

4. What if I can't code?

No problem! Part of the research process will involve you learning to code scripts in the Bash shell and Python. Previous coding experience is a bonus, but not required.

5. What are the requirements to join?

Ideally, you should have completed or be enrolled General Chemistry 2. The nature of intermolecular forces is key to understanding the research. ♦ You should have an interest in computing. ♦ Physics and calculus are a plus, but not required. You will learn as you research. ♦ Coding experience is a plus, but not required.

6. What can I expect?

We use a Linux-based operating system that you will need to learn. ♦ You will interact with professional computational software by building input files, running the programs, and extracting important data from the output files. ♦ You will learn to interact with the operating system and files using the Bash shell and Python. ♦ We will start you out with one semester of CHM 1990 (Intro. to Research in Chemistry). Once you are up to speed with the OS, we can register you for CHM 3990 (Research in Chemistry).

7. What projects are active?

The main project involves modeling polymer solvation. We perform molecular dynamics simulations on liquid and gas phase molecules to predict their physical behavior. We can compere these results to experiment to measure how well we do. ♦ A second project involves evaluating the change in entropy that occurs when a sequence of peptides changes shape.

8. How do I join?

Contact Dr. Killian! You can e-mail him to set up a meeting or stop by SCI 3229.