Student Research Spotlight

Jonathan Fine Profile Picture

Jonathan Fine




Dr. Gaurav Chopra

Research Title:

Physical Chemistry Applications in Medicinal Chemistry

Research Description:

My research attempts to answer questions about complex chemical phenomena, such as how a drug treats a disease or how a given molecule gives rise to a chemical spectra, by modeling how molecules interact with their environment. I approach these questions by developing models which utilize the fundamentals of physical chemistry to explain experimental observations. For example, I have employed models of entropy on databases of crystal structures to calculate important features of three dimensional molecular representations using a generalized statistical potential. After obtaining relevant features, I develop machine learning models trained on experimental data obtained from the literature and my hardworking lab-mates to predict chemical properties of interest.

I have successfully applied my models to castration resistant prostate cancer, control of myeloid derived suppressor cells, discovery of small molecule inhibitors for acute myeloid leukemia, and the prediction of small molecule functional groups using Infra-Red spectroscopy. I hope to generalize my work by developing a hierarchical model for a molecules in a given environment capable of predicting multiple properties with a single simulation.

About Me:

Chemistry's ability to treat disease has fascinated me since an early. My fondness for chemistry has encouraged me to study the fundamental nature of what gives molecules their seemingly 'magical' properties. The pursuit of chemistry has lead me to pursue my PhD in the subject I have fallen in love with, wishing that some day I could apply my knowledge to help others. This desire has lead me to Purdue's Chemistry department as this program has proven its ability to translate chemical research to tangible products and therapies. I hope that some the research I have done here at Purdue can be applied to help those who need it.


  • Eagle Scout - Awarded 12/2010
  • John and Mary Cloke Prize for Undergraduate Research in Chemistry - Awarded 05/2015
  • Lynn Fellowship for computational life sciences
  • Golden Key Memeber


  • Computational proteomics to characterize the role of psychoactives in treating mental health disorders using the CANDO platform.
  • CANDOCK: Chemical atomic network based hierarchical flexible docking algorithm using generalized statistical potentials
  • Lemon: a modern C++ tool for the rapid development of structural benchmarking datasets
  • Identification of new FLT3 inhibitors that potently inhibit AML cell lines, via an azo click-it/staple-it approach
  • Inhibition of 12/15-lipoxygenase protects against ß cell oxidative stress and glycemic deterioration in mouse models of type 1 diabetes.


  • Poster:
  • Biophysical Society Annual Meeting
  • 4th Annual Purdue Drug Discovery Symposium
  • Center for Bioanalytic Metrology
  • Oral:
  • CSESC, Society for Industrial and Applied Mathematics (SIAM)
  • The Hitchhiker’s Guide to the Biomolecular Galaxy


  • Leadership:
  • Phi Sigma Kappa Fraternity President
  • Chopra laboratory chemical safety officer
  • CHM12600 course supervisor
  • Chemistry Graduate Student Advisory Board Physical Chemistry Representative
  • Chairman of the Chemistry Graduate Student Advisory Board Mental Health Committee
  • Outreach:
  • Member of Phi Lambda Upsilon
  • Taught high school students drug discovery fundamentals using a virtual reality platform.

Personal Page:

Ernest C. Young Hall, Room 170 | 155  S. Grant Street, West Lafayette, IN 47907-2114 | 765-494-2600

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