Rensselaer Researchers To Use Supercomputer To Investigate Antibiotic Resistance

Rensselaer Researchers To Use Supercomputer To Investigate Antibiotic Resistance

By Katie Malatino

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.”


For general inquiries:

About Rensselaer Polytechnic Institute

Founded in 1824, Rensselaer Polytechnic Institute is America’s first technological research university. Rensselaer encompasses five schools, over 30 research centers, more than 140 academic programs including 25 new programs, and a dynamic community made up of over 6,800 students and 104,000 living alumni. Rensselaer faculty and alumni include upwards of 155 National Academy members, six members of the National Inventors Hall of Fame, six National Medal of Technology winners, five National Medal of Science winners, and a Nobel Prize winner in Physics. With nearly 200 years of experience advancing scientific and technological knowledge, Rensselaer remains focused on addressing global challenges with a spirit of ingenuity and collaboration. To learn more, please visit