Rensselaer Researchers To Use Supercomputer To Investigate Antibiotic Resistance

November 21, 2022


Rensselaer Polytechnic Institute’s Dr. Gaetano Montelione, Constellation Endowed Chair in Structural Bioinformatics and professor of chemistry and chemical biology, along with co-investigators Drs. Namita Dube, Swapna Gurla, Yuanpeng Huang, and Ben Shurina, have been awarded a grant of access to the state-of-the-art Anton-2 supercomputer by the National Research Council of the U.S. National Academies of Science, Engineering, and Medicine.

Anton-2 is a special-purpose computer system, developed by D.E Shaw Research in New York City, that uses application-specific integrated circuits (ASICs) for molecular dynamics (MD) simulations of proteins and other biological macromolecules. The Anton-2 enables research that would be impossible for general-purpose scientific computers.

Montelione and his team will investigate the structural dynamics of membrane proteins that underpin antibiotic resistance. Using microsecond-long molecular dynamic simulations, they will look into the mechanisms of antimicrobial drug transport by the MltA-interacting protein, MipA. MipA is an integral outer membrane protein of gram-negative bacteria that confers resistance to important antibiotics by altering their transport across the bacterial cell membrane.

“Pathogenic antibiotic-resistant bacteria are a significant threat to humans,” Montelione said. “This study will provide a high-quality dynamic model of MipA and its complexes with drugs, and it will serve as a basis for the design of drug export inhibitors.”

Written By Katie Malatino
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