Vyshnavi Vennelakanti

Vyshnavi Vennelakanti

Graduate Student

Massachusetts Institute of Technology

Vyshnavi has obtained the Master of Science degree in Chemistry from National Institute of Science Education and Research (NISER), Bhubaneswar, India, in June 2018. During her time at NISER, she worked in the field of NMR Method Development under the guidance of Prof. Arindam Ghosh on the project “Recovery of Signals Close to Solvent Resonance in Aqueous Solutions of Biomolecules” . Vyshnavi is currently pursuing her Ph.D. in the Department of Chemistry at MIT. Vyshnavi joined the Kulik group in November 2018 and her research focus in the group is to understand how non covalent interactions mediate reaction selectivity in metalloenzymes by studying these systems with electronic structure methods.

Interests
  • biochemistry
  • noncovalent interactions
  • nonheme iron
Education

  • PhD in Chemistry, 2023

    Massachusetts Institute of Technology

  • BS/MS in Chemistry, 2018

    National Institute of Science Education and Research, India

Publications

  1. Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional (2024)
  2. A Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity (2024)
  3. How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Nonheme Iron Hydroxylases? (2024)
  4. Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes (2024)
  5. Why Nonheme Iron Halogenases Do Not Fluorinate C–H Bonds: A Computational Investigation (2023)
  6. Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes (2023)
  7. Non-Native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA (2022)
  8. Using Computational Chemistry to Reveal Nature's Blueprints for Single-Site Catalysis of C–H Activation (2022)
  9. Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis (2022)
  10. Harder, better, faster, stronger: large-scale QM and QM/MM for predictive modeling in enzymes and proteins (2022)
  11. Probing the mechanism of isonitrile formation by a non-heme iron(II)-dependent oxidase/decarboxylase (2022)
  12. The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts (2022)
  13. Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase (2021)
  14. Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases (2021)
  15. 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)