Campus & Community

Dr. Zhang Models Drugs and Proteins with High-Accuracy Computational Analysis at Stevens

As medical companies race to create pharmaceuticals that improve the quality of life for millions of Americans, a greater understanding of quantum mechanics principles is enhancing our ability to simulate new drugs using computer models. Computer simulations generate highly accurate results and provide deep insight into the biochemical processes resulting from the introduction of a drug into the human body. From this insight, scientists can predict potential side effects, reactions, and benefits of medicines.

Dr. Yong Zhang, Associate Professor of Chemistry at Stevens Institute of Technology, is developing a method for computational analysis of drugs and living proteins that allows researchers to test-run their experimental medicines before conducting laboratory trials. Using the principles of chemistry and quantum mechanics, together with lessons learned from lab experiments, he has created simulations that accurately model drug interactions at the atomic level.

High-accuracy computer modeling is critical for pushing medicine to the next frontier.

"Once we have more accurate biological structural information, we can find many new applications for existing drugs," promises Dr. Zhang. "These can be modified for different purposes and lead to new treatments and cures."

A new faculty member at Stevens, The Innovation UniversityTM, Dr. Zhang arrives having published some twenty papers on computational analysis in the world's top chemical journals and numerous other prestigious publications in the past ten years. Dr. Zhang has been especially focused on the properties of HNO, a derivative of nitric oxide, NO, for which the fundamental research won the Nobel Prize in 1998. HNO has been shown to function in the regulatory process of vascular and neurological systems, and may help to treat victims of heart failure and hold back neurological damage after stroke. Dr. Zhang's research provides the first atomic level structural information of HNO bound in an important protein in the blood system, and reveals a unique HNO-protein interaction mode that may help understand many other HNO effects in biological systems.

Dr. Zhang is also developing the structural knowledge that is necessary to explore potential applications for drugs that halt the progress of disorders like Alzheimer's. Many neurodegenerative diseases, on the rise in our aging population and currently incurable, are related to the misfolding of proteins, which occurs at the very small level Dr. Zhang analyzes. By combining other chemical components with cisplatin, an established anti-cancer drug that binds to proteins to completely suppress the toxic intermediates to the final misfolded forms, Dr. Zhang hopes to demonstrate a protein therapy that inhibits deformation and neurological damage.

High accuracy is a necessity to achieve useful results, and experimental studies have been shown to correlate with Dr. Zhang's models more than 98% of the time. With trust in the accuracy of his computations, Dr. Zhang can move forward to harvest the benefits of using computers to do the initial legwork of medical studies.

"Computers can work 24/7, there are no safety issues, and they are cheaper than physical experiments," Dr. Zhang reports. "By spending this time doing simulations, time and money is saved when you finally need to do experiments in the lab."

As a computational researcher, Dr. Zhang must develop partnerships with laboratory scientists to see his results demonstrated in living systems and developed into life-saving medicines. The Department of Chemistry, Chemical Biology, and Biomedical Engineering at Stevens is on the forefront of multi-disciplinary collaboration and provides a supportive environment for his research.

Due to the powerful computational methods at his command, Dr. Zhang has found himself in high demand.

"At conferences, people see the accuracy of a computational approach to evaluate novel processes happening in their labs, and they contact me," Dr. Zhang says. "Professors at several universities are doing laboratory studies that complement my analysis. Collaboration is vital."

Although HNO and some metallopharmaceuticals are Dr. Zhang's current focus, the computational models he is producing to analyze these potential drugs can be applied to many other biological systems.

"This type of analysis can be applied to numerous drugs used to treat conditions in the body," Dr. Zhang says. "With the constantly enhanced computing power available to scientists, more and more applications are anticipated to help advance our understanding of biomedical systems to improve the control of diseases and enhance our health."

Learn more about Dr. Zhang: visit his faculty profile or the Department of Chemistry, Chemical Biology, and Biomedical Engineering.