| 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 | 52 | 2022 |
| Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation Z Yang, R Mehmood, M Wang, HW Qi, AH Steeves, HJ Kulik Reaction chemistry & engineering 4 (2), 298-315, 2019 | 42 | 2019 |
| Both configuration and QM region size matter: zinc stability in QM/MM models of DNA methyltransferase R Mehmood, HJ Kulik Journal of Chemical Theory and Computation 16 (5), 3121-3134, 2020 | 36 | 2020 |
| The protein’s role in substrate positioning and reactivity for biosynthetic enzyme complexes: the case of SyrB2/SyrB1 R Mehmood, HW Qi, AH Steeves, HJ Kulik Acs Catalysis 9 (6), 4930-4943, 2019 | 34 | 2019 |
| 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 | 24 | 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 | 22 | 2021 |
| Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase R Jonnalagadda, ADR Flores, W Cai, R Mehmood, M Narayanamoorthy, ... Journal of Biological Chemistry 296, 2021 | 17 | 2021 |
| 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 | 7 | 2022 |
| Enzyme Engineering: Methods and Protocols F Magnani, C Marabelli, F Paradisi Humana Press, 2022 | 1 | 2022 |
| Quantum-Mechanical/Molecular-Mechanical (QM/MM) Simulations for Understanding Enzyme Dynamics R Mehmood, HJ Kulik Enzyme Engineering, 227-248, 2022 | 1 | 2022 |
| Revealing Substrate Positioning Dynamics in Non-heme Fe (II)/αKG-dependent Halogenases Through Spectroscopically Guided Simulation R Mehmood, V Vennelakanti, H Kulik | 1 | 2021 |
| Mechanistic Insights Into Substrate Positioning Across Non-heme Fe (II)/alpha-ketoglutarate-dependent Halogenases and Hydroxylases D Kastner, A Nandy, R Mehmood, H Kulik | | 2022 |
| Computational Investigation of the Catalytic and Structural Roles of Metals in Metalloenzymes R Mehmood Massachusetts Institute of Technology, 2021 | | 2021 |
| Understanding Unexpected Hydrogen-Bonding Patterns in Proteins with Wavefunction Theory V Vennelakanti, R Mehmood, H Qi, H Kulik 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Understanding the protein's role in substrate positioning and reactivity with simulation: Case of SyrB2/SyrB1 H Kulik, R Mehmood ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Computational investigation of reaction selectivity in non-heme Fe (II) and alphaketoglutarate dependent halogenase SyrB2 R Mehmood, H Qi, A Steeves, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Uncovering the Quantum Mechanical Origins of Enzymatic Catalysis with Systematic QM/MM Methods and Accelerated, Large-Scale Electronic Structure H Kulik, Z Yang, R Mehmood, M Wang, H Qi 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Elucidating the role of substrate positioning in non-heme Fe (II) and alpha-ketoglutarate dependent halogenase SyrB2: A computational study R Mehmood, H Qi, H Kulik ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Revealing substrate positioning dynamics in aliphatic halogenase SyrB2 through spectroscopically-guided simulation R Mehmood, H Kulik, H Qi ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| Supporting Information for Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase R Mehmood, HJ Kulik | | |
