Skip to main content
Skip to main menu Skip to spotlight region Skip to secondary region Skip to UGA region Skip to Tertiary region Skip to Quaternary region Skip to unit footer

Slideshow

Quantifying Sources of Error in QM Computations of DNA Intercalation

Chemistry Building, Room 400
Physical Seminar

DNA Intercalators have been clinically used as anti-tumor, anti-parasitic, and anti-bacterial agents. One method used to discover novel intercalators involves screening large virtual libraries of drug-like molecules with docking programs. In general, these programs dock flexible ligands into a rigid receptor and then rank binding poses based on a qualitative scoring function. However, the binding of DNA intercalators is not described well by these molecular-mechanics-like scoring functions due to the small distances between the intercalator and DNA bases. I will first describe computational studies aimed at understanding which available quantum mechanics-based methods provide the most accurate interaction energies.  Second, I will assess how much of the DNA strand needs to be retained in computational models in order to provide accurate predictions of intercalation.

Support Us

We appreciate your financial support. Your gift is important to us and helps support critical opportunities for students and faculty alike, including lectures, travel support, and any number of educational events that augment the classroom experience. Click here to learn more about giving.

Every dollar given has a direct impact upon our students and faculty.

Got More Questions?

Undergraduate inquiries: chemreg@uga.edu 

Registration and credit transferschemreg@uga.edu

AP Credit, Section Changes, Overrides, Prerequisiteschemreg@uga.edu

Graduate inquiries: chemgrad@uga.edu

Contact Us!

Assistant to the Department Head: Donna Spotts, 706-542-1919 

Main office phone: 706-542-1919 

Main Email: chem-web@franklin.uga.edu

Head of Chemistry: Prof. Jason Locklin