Large-scale QM/MM in enzymology: COMT

Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the asymptotic limit of key energetic and structural properties with respect to increasingly large QM regions.

Congratulations, Dr. Ioannidis!

Tim Ioannidis is the group's first non-hybrid Ph.D.! Tim was a PhDCEP student who is now completing the MBA portion of his degree here at MIT's Sloan school. Good luck Tim! To celebrate, we had a little party. Here's Tim endangering our computer monitors with a little champagne opening!

Congratulations, Dr. Xie!

Lisi Xie (co-advised, in the Jensen group) is the group's first Ph.D.! Lisi will be heading west to California to work at Lam Research in San Jose. Good luck, Lisi! To celebrate, we had a little party. First, we followed an old tradition (champagne) and unveiled our new group tradition:

 

Hydrogen bond design for ion separation

Selective ion separation is a major challenge with far-ranging impact from wastewater treatment to product separation in catalysis. The Hatton group here at MIT has recently pioneered the synthesis of Ferrocenium (Fc+)/ferrocene (Fc) polymeric electrode materials for catalysis and ion separation. In earlier collaborative work (Xiao Su et al Adv. Funct.

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About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: