Saugata Hazra

This study investigates the mechanism of C3 side chain fragmentation in cephalosporins by SME-1 class A carbapenemase using crystallography and QM/MM simulations, revealing that sp3 hybridization at C3 facilitates fragmentation while sp2 and sulfur at C3 inhibit it.

The paper introduces MAT, a toolkit for parsing and analyzing macromolecular data files, offering faster and more accurate parsing with new data structures and algorithms.