Rimsha Mehmood
Affiliations: | 2016-2021 | Massachusetts Institute of Technology, Cambridge, MA, United States |
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| Mehmood R, Kulik HJ. (2022) Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics. Methods in Molecular Biology (Clifton, N.J.). 2397: 227-248 |
| Vennelakanti V, Nazemi A, Mehmood R, et al. (2021) Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Current Opinion in Structural Biology. 72: 9-17 |
| Vennelakanti V, Qi HW, Mehmood R, et al. (2020) When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins. Chemical Science. 12: 1147-1162 |
| Jonnalagadda R, Del Rio Flores A, Cai W, et al. (2020) Biochemical and crystallographic investigations into isonitrile formation by a non-heme iron-dependent oxidase/decarboxylase. The Journal of Biological Chemistry |
| Mehmood R, Kulik HJ. (2020) Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase. Journal of Chemical Theory and Computation |
| Yang Z, Mehmood R, Wang M, et al. (2019) Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation. Reaction Chemistry & Engineering. 4: 298-315 |