Computational Chemical and Structural Biology
Former Graduate Student
B.S., Xavier University
brittany.a.allison [ at ] Vanderbilt.Edu
Research topic: Computational modeling of protein-small molecule interfaces
Keywords: Computational chemistry, Interface design, Protein-ligand binding, Protein-small molecule recognition, RosettaLigand
Brief Overview: In my time as a graduate student, I want to design proteins that tightly bind small molecules using RosettaLigand.
In-depth Overview: The design of protein-small molecule interfaces is challenging. To approach this complex problem thoughtfully, my project is two-fold, with computational as well as experimental aspects. Computationally, I have combined RosettaLigand (previously published as correctly identifying the native binding pose for protein-ligand interfaces) with a design aspect. This gives RosettaLigand the ability to search for the optimal binding position for the ligand and simultaneously ‘design’ the interface (design meaning mutate out one amino acid for another which better contributes to binding). Using the protocol as described in my manuscript (see publications), I would like to use RosettaLigand and design interfaces that I can test experimentally. For these designs, I start with protein-ligand complexes which demonstrate intrinsic binding affinity. Therefore, on the experimental side, I am screening my protein scaffold HisF (the most well behaved protein ever Lol!) against Vanderbilt’s small molecule library. When potential ligands are identified, these become the focal points for design.
Broader Impact: My project has applications in designing protein therapeutics, as well as provides insight into the basis of molecular recognition.
Other Interests: In addition to my work in the lab, I enjoy science outreach into the community as well as opportunities that allow me to expose minority students to chemistry. Science is something that everyone can enjoy, and I want to be a part of the movement to make that happen! I also participate in many events sponsored by the Graduate Student Council, Office of Black Graduate and Professional Students, Alliance for Cultural Diversity in Research, and Chemical Biology Association of Students.