Rimsha Mehmood

Publications

1. Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/Alpha-Ketoglutarate-Dependent Halogenases and Hydroxylases (2023)
2. Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis (2022)
3. Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins (2022)
4. Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics (2022)
5. Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase (2021)
6. Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases (2021)
7. When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins (2021)
8. Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase (2020)
9. The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1 (2019)
10. Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation (2019)