| Structural insight into substrate preference for TET-mediated oxidation. L Hu, J Lu, J Cheng, Q Rao, Z Li, H Hou, Z Lou, L Zhang, W Li, W Gong, ... Nature 527 (7576), 118-122, 2015 | 305 | 2015 |
| QM/MM free energy simulations: recent progress and challenges X Lu, D Fang, S Ito, Y Okamoto, V Ovchinnikov, Q Cui Molecular Simulation 42 (12), 1056-1078, 2016 | 111 | 2016 |
| Ab Initio QM/MM Calculations Show an Intersystem Crossing in the Hydrogen Abstraction Step in Dealkylation Catalyzed by AlkB D Fang, RL Lord, GA Cisneros The Journal of Physical Chemistry B 117 (21), 6410-6420, 2013 | 73 | 2013 |
| Toward a deeper understanding of enzyme reactions using the coupled ELF/NCI analysis: application to DNA repair enzymes D Fang, R Chaudret, JP Piquemal, GA Cisneros Journal of Chemical Theory and Computation 9 (5), 2156-2160, 2013 | 56 | 2013 |
| DFT-steric-based energy decomposition analysis of intermolecular interactions D Fang, JP Piquemal, S Liu, GA Cisneros Theoretical Chemistry Accounts 133, 1-14, 2014 | 50 | 2014 |
| Quantifying the electrostatics of polycation–lipid bilayer interactions JM Troiano, AC McGeachy, LL Olenick, D Fang, D Liang, J Hong, ... Journal of the American Chemical Society 139 (16), 5808-5816, 2017 | 49 | 2017 |
| Synthesis and Reactions of 3d Metal Complexes with the Bulky Alkoxide Ligand [OCtBu2Ph] JA Bellow, M Yousif, D Fang, EG Kratz, GA Cisneros, S Groysman Inorganic Chemistry 54 (12), 5624-5633, 2015 | 48 | 2015 |
| Novel alkoxide cluster topologies featuring rare seesaw geometry at transition metal centers. JA Bellow, D Fang, N Kovacevic, PD Martin, J Shearer, GA Cisneros, ... Chemistry-A European Journal 19 (37), 2013 | 42 | 2013 |
| Alternative pathway for the reaction catalyzed by DNA dealkylase AlkB from ab initio QM/MM calculations D Fang, GA Cisneros Journal of chemical theory and computation 10 (11), 5136-5148, 2014 | 39 | 2014 |
| A cloud computing platform for scalable relative and absolute binding free energy predictions: New opportunities and challenges for drug discovery Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ... Journal of Chemical Information and Modeling 61 (6), 2720-2732, 2021 | 36 | 2021 |
| A computational investigation on the substrate preference of ten-eleven-translocation 2 (TET2) J Lu, L Hu, J Cheng, D Fang, C Wang, K Yu, H Jiang, Q Cui, Y Xu, C Luo Physical Chemistry Chemical Physics 18 (6), 4728-4738, 2016 | 28 | 2016 |
| A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations D Fang, RE Duke, GA Cisneros The Journal of Chemical Physics 143 (4), 2015 | 25 | 2015 |
| Discovery of a novel cationic surfactant: tributyltetradecyl-phosphonium chloride for iron ore flotation: from prediction to experimental verification P Chen, Y Hu, Z Gao, J Zhai, D Fang, T Yue, C Zhang, W Sun Minerals 7 (12), 240, 2017 | 21 | 2017 |
| Small molecule chelators reveal that iron starvation inhibits late stages of bacterial cytokinesis TMA Santos, MG Lammers, M Zhou, IL Sparks, M Rajendran, D Fang, ... ACS chemical biology 13 (1), 235-246, 2018 | 17 | 2018 |
| Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations D Liang, J Hong, D Fang, JW Bennett, SE Mason, RJ Hamers, Q Cui Physical Chemistry Chemical Physics 20 (5), 3349-3362, 2018 | 17 | 2018 |
| Analysis of phosphoryl-transfer enzymes with QM/MM free energy simulations D Roston, X Lu, D Fang, D Demapan, Q Cui Methods in enzymology 607, 53-90, 2018 | 13 | 2018 |
| Scaffold hopping transformations using auxiliary restraints for calculating accurate relative binding free energies J Zou, Z Li, S Liu, C Peng, D Fang, X Wan, Z Lin, TS Lee, DP Raleigh, ... Journal of chemical theory and computation 17 (6), 3710-3726, 2021 | 12 | 2021 |
| Development and comprehensive benchmark of a high-quality amber-consistent small molecule force field with broad chemical space coverage for molecular modeling and free energy … B Xue, Q Yang, Q Zhang, X Wan, D Fang, X Lin, G Sun, G Gobbo, F Cao, ... Journal of Chemical Theory and Computation 20 (2), 799-818, 2023 | 7 | 2023 |
| Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer L Xie, H Cheng, D Fang, ZN Chen, M Yang The Journal of Chemical Physics 150 (4), 2019 | 5 | 2019 |
| Contributions to Published Manuscripts and Manuscripts in Preparation A. Quantifying the Electrostatics of Polycation-Lipid Bilayer Interactions JM Troiano, AC McGeachy, LL Olenick, D Fang, D Liang, J Hong, ... Thesis Abstract, 233, 2019 | | 2019 |
