| Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins V Vennelakanti, A Nazemi, R Mehmood, AH Steeves, HJ Kulik Current opinion in structural biology 72, 9-17, 2022 | 72 | 2022 |
| Using Computational Chemistry to Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation A Nandy, H Adamji, DW Kastner, V Vennelakanti, A Nazemi, M Liu, ... ACS Catalysis 12 (15), 9281-9306, 2022 | 36 | 2022 |
| Spectroscopically guided simulations reveal distinct strategies for positioning substrates to achieve selectivity in nonheme Fe (II)/α-ketoglutarate-dependent halogenases R Mehmood, V Vennelakanti, HJ Kulik Acs Catalysis 11 (19), 12394-12408, 2021 | 35 | 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 V Vennelakanti, HW Qi, R Mehmood, HJ Kulik Chemical Science 12 (3), 1147-1162, 2021 | 33 | 2021 |
| Non-native anionic ligand binding and reactivity in engineered variants of the Fe (II)-and α-ketoglutarate-dependent oxygenase, SadA NH Chan, CA Gomez, V Vennelakanti, Q Du, HJ Kulik, JC Lewis Inorganic chemistry 61 (36), 14477-14485, 2022 | 21 | 2022 |
| The effect of hartree-fock exchange on scaling relations and reaction energetics for c–h activation catalysts V Vennelakanti, A Nandy, HJ Kulik Topics in Catalysis 65 (1), 296-311, 2022 | 18 | 2022 |
| Probing the mechanism of isonitrile formation by a non-heme iron (II)-dependent oxidase/decarboxylase A Del Rio Flores, DW Kastner, Y Du, M Narayanamoorthy, Y Shen, W Cai, ... Journal of the American Chemical Society 144 (13), 5893-5901, 2022 | 17 | 2022 |
| Molecular basis of CS bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase CD Dawson, SM Irwin, LRF Backman, C Le, JX Wang, V Vennelakanti, ... Cell Chemical Biology 28 (9), 1333-1346. e7, 2021 | 17 | 2021 |
| Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe (II) spin crossover complexes V Vennelakanti, MG Taylor, A Nandy, C Duan, HJ Kulik The Journal of Chemical Physics 159 (2), 2023 | 14 | 2023 |
| Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis V Vennelakanti, R Mehmood, HJ Kulik ACS Catalysis 12 (9), 5489-5501, 2022 | 10 | 2022 |
| Machine Learning Prediction of the Experimental Transition Temperature of Fe (II) Spin-Crossover Complexes V Vennelakanti, IB Kilic, GG Terrones, C Duan, HJ Kulik The Journal of Physical Chemistry A 128 (1), 204-216, 2023 | 7 | 2023 |
| Why Nonheme Iron Halogenases Do Not Fluorinate C–H Bonds: A Computational Investigation V Vennelakanti, GL Li, HJ Kulik Inorganic Chemistry 62 (48), 19758-19770, 2023 | 5 | 2023 |
| How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Nonheme Iron Hydroxylases? V Vennelakanti, M Jeon, HJ Kulik Inorganic Chemistry 63 (11), 4997-5011, 2024 | 2 | 2024 |
| Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity V Vennelakanti, M Jeon, HJ Kulik Biochemistry, 2025 | | 2025 |
| Blueprints for the Geometric Control of NHC-CDI Isomers C Day, N Grabicki, D Chu, A Keys, A Singhal, V Vennelakanti, I Kevlishvili, ... | | 2024 |
| Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional S Rajpurohit, V Vennelakanti, HJ Kulik The Journal of Physical Chemistry A 128 (41), 9082-9089, 2024 | | 2024 |
| Interplay of Transition Metals and Noncovalent Interactions in C–H Activation Catalysis V Vennelakanti Massachusetts Institute of Technology, 2024 | | 2024 |
| Manganese-Porphyrin-Catalyzed CH Fluorination: Hydrocarbons, But Not Drugs? V Vennelakanti, A Sinitskiy | | 2022 |