Publications

Author Title Type [ Year(Asc)]
Filters: Author is Rimsha Mehmood  [Clear All Filters]
In Press
Quantum-mechanical/Molecular-mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics, Mehmood, Rimsha, and Kulik Heather J. , Methods in Molecular Biology, (In Press)
2021
Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase, Jonnalagadda, Rohan, Flores Antonio Del Rio, Cai Wenlong, Mehmood Rimsha, Narayanamoorthy Maanasa, Ren Chaoxiang, Zaragoza Jan Paulo T., Kulik Heather J., Zhang Wenjun, and Drennan Catherine L. , The Journal of Biological Chemistry, Volume 296, p.100231, (2021)
When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins, Vennelakanti, Vyshnavi, Qi Helena W., Mehmood Rimsha, and Kulik Heather J. , Chemical Science, Volume 12, p.1147-1162, (2021)
2020
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase, Mehmood, Rimsha, and Kulik Heather J. , Journal of Chemical Theory and Computation, Volume 16, p.3121-3134, (2020)
2019
The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1, Mehmood, Rimsha, Qi Helena W., Steeves Adam H., and Kulik Heather J. , ACS Catalysis, Volume 9, p.4930-4943, (2019)
Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation, Yang, Zhongyue, Mehmood Rimsha, Wang Mengyi, Qi Helena W., Steeves Adam H., and Kulik Heather J. , Reaction Chemistry & Engineering, Volume 4, p.298-315, (2019)

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: