Research Keywords:
- Enzyme and Small Molecule Design
- Chemical Reactivity and Catalysis
- Haloalkane Dehalogenase
- Valence Bond (VB) Calculations
- Modeling and Computer Simulations
- Quantum Mechanics Molecular Mechanics (QM/MM)
Research Highlights:
The Shurki lab is devoted to advancing our understanding of fundamental reactivity processes, such as affinity and catalysis, in chemical and biochemical systems. Using state-of-the-art computational methodologies, the group aims to simulate enzyme catalysis, unravel reaction mechanisms, and investigate structure-function relationships alongside molecular properties. The lab's research focuses on two key areas. The first is computer-aided enzyme design, where we go beyond conventional approaches by examining both reactants and transition states and optimize the protein environment to differentially stabilize them. The second focus is on small molecule design, employing innovative techniques to control and refine molecular properties. These studies are complemented by the development of a hybrid QM/MM method that integrates ab-initio Valence Bond (VB) theory, alongside ongoing advancements in VB methodology, offering deeper insights into the design of both small molecules and protein functions. This research paves the way for the development of novel therapeutic agents.