Vyshnavi Vennelakanti

Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation

Aditya Nandy, Husain Adamji, David W. Kastner et al. · ACS Catalysis · 2022 · 44 citations

Engineering, Machine Learning, Computational Chemistry +20

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins

Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood et al. · Chemical Science · 2020 · 41 citations · Full text

Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases

Rimsha Mehmood, Vyshnavi Vennelakanti, Heather J. Kulik · ACS Catalysis · 2021 · 39 citations

Engineering, Protein Assembly, Molecular Biology +19

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes

Vyshnavi Vennelakanti, Michael G. Taylor, Aditya Nandy et al. · The Journal of Chemical Physics · 2023 · 30 citations · Full text

Engineering, Spin Crossover, Magnetic Resonance +17

Non-Native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

Natalie H. Chan, Christian A. Gomez, Vyshnavi Vennelakanti et al. · Inorganic Chemistry · 2022 · 28 citations · Full text