The Cui Group at Boston University, led by Qiang Cui, focuses on developing and applying computational modeling techniques to study complex biological systems at the molecular level. Their research spans a wide range of topics, including enzyme catalysis, protein dynamics, and biomolecular interactions, with a particular emphasis on understanding the fundamental principles that govern biological processes.

A key area of the Cui Group’s work involves the use of quantum mechanics and molecular mechanics hybrid methods to explore enzyme reactions and energy landscapes. These computational techniques allow the group to investigate the atomic-level mechanisms underlying enzyme catalysis and to predict how structural changes in proteins impact their function. By modeling reaction pathways, the group can provide valuable insights into how enzymes work and how they might be manipulated for applications in biotechnology or drug development.

The group also employs advanced molecular dynamics simulations to study protein conformational changes and interactions with other biomolecules, such as ligands or inhibitors. Their computational models provide a detailed picture of molecular motion and energy transfer within biological systems, offering a powerful tool for understanding complex biological phenomena. The Cui Group’s computational research contributes to a deeper understanding of molecular biology, with applications in biochemistry, pharmacology, and bioengineering.