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.”