UT researchers are using supercomputing to simulate the interactions of drug compounds and proteins in the body. The computers allow them to rapidly collect and analyze data which could make medicine cheaper, find new uses for existing drugs, and enhance the understanding of a drug’s potential side effects.
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Sally Ellingson, a doctoral student in the Genome Science and Technology graduate program, has won the American Chemical Society’s very prestigious ACS Chemical Computing Group Research Excellence Award.
A team of three professors has combined high-tech experiments with supercomputing to probe the function of critical enzymes called cytochrome P450s. Understanding the various internal motions these enzymes undergo to bind different drugs will aid in the design of medicines.
Two UT biochemistry, cellular, and molecular biology faculty members may have uncovered why some people respond to drugs differently. Jerome Baudry and Yinglong Miao, joint faculty at Oak Ridge National Laboratory, used supercomputer simulations at ORNL to give them unprecedented access to a key class of proteins involved in drug detoxification.
A quicker and cheaper technique to scan molecular databases developed by UT researchers at the Department of Energy’s Oak Ridge National Laboratory (ORNL) could put scientists on the fast track to developing new drug treatments. A team led by Jerome Baudry of the UT-ORNL Center for Molecular Biophysics adapted a widely used existing software to allow supercomputers such as ORNL’s Jaguar to sift through immense molecular databases and pinpoint chemical compounds as potential drug candidates.