Year |
Citation |
Score |
2018 |
Roston D, Lu X, Fang D, Demapan D, Cui Q. Analysis of Phosphoryl-Transfer Enzymes with QM/MM Free Energy Simulations. Methods in Enzymology. 607: 53-90. PMID 30149869 DOI: 10.1016/Bs.Mie.2018.05.005 |
0.386 |
|
2017 |
Santos TMA, Lammers MG, Zhou M, Sparks IL, Rajendran M, Fang D, De Jesus CLY, Carneiro GFR, Cui Q, Weibel DB. Small molecule chelators reveal that iron starvation inhibits late stages of bacterial cytokinesis. Acs Chemical Biology. PMID 29227619 DOI: 10.1021/Acschembio.7B00560 |
0.362 |
|
2017 |
Liang D, Hong J, Fang D, Bennett JW, Mason SE, Hamers RJ, Cui Q. Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29226924 DOI: 10.1039/C7Cp06709G |
0.385 |
|
2017 |
Troiano JM, McGeachy AC, Olenick LL, Fang D, Liang D, Hong J, Kuech TR, Caudill E, Pedersen JA, Cui Q, Geiger FM. Quantifying the Electrostatics of Polycation-Lipid Bilayer Interactions. Journal of the American Chemical Society. PMID 28358209 DOI: 10.1021/Jacs.6B12887 |
0.343 |
|
2016 |
Lu X, Fang D, Ito S, Okamoto Y, Ovchinnikov V, Cui Q. QM/MM free energy simulations: recent progress and challenges. Molecular Simulation. 42: 1056-1078. PMID 27563170 DOI: 10.1080/08927022.2015.1132317 |
0.379 |
|
2016 |
Lu J, Hu L, Cheng J, Fang D, Wang C, Yu K, Jiang H, Cui Q, Xu Y, Luo C. A computational investigation on the substrate preference of ten-eleven-translocation 2 (TET2). Physical Chemistry Chemical Physics : Pccp. PMID 26799843 DOI: 10.1039/C5Cp07266B |
0.426 |
|
2015 |
Hu L, Lu J, Cheng J, Rao Q, Li Z, Hou H, Lou Z, Zhang L, Li W, Gong W, Liu M, Sun C, Yin X, Li J, Tan X, ... ... Fang D, et al. Structural insight into substrate preference for TET-mediated oxidation. Nature. PMID 26524525 DOI: 10.1038/Nature15713 |
0.394 |
|
2015 |
Fang D, Duke RE, Cisneros GA. A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations. The Journal of Chemical Physics. 143: 044103. PMID 26233103 DOI: 10.1063/1.4926652 |
0.559 |
|
2015 |
Bellow JA, Yousif M, Fang D, Kratz EG, Cisneros GA, Groysman S. Synthesis and Reactions of 3d Metal Complexes with the Bulky Alkoxide Ligand [OC(t)Bu2Ph]. Inorganic Chemistry. 54: 5624-33. PMID 26043187 DOI: 10.1021/Acs.Inorgchem.5B00795 |
0.61 |
|
2015 |
Fang B, Hou G, Zi G, Fang DC, Walter MD. A thorium metallacyclopentadiene complex: a combined experimental and computational study. Dalton Transactions (Cambridge, England : 2003). 44: 7927-34. PMID 25824523 DOI: 10.1039/C5Dt00838G |
0.461 |
|
2015 |
Fang B, Zhang L, Hou G, Zi G, Fang DC, Walter MD. Experimental and Computational Studies on an Actinide Metallacyclocumulene Complex Organometallics. 34: 5669-5681. DOI: 10.1021/Acs.Organomet.5B00923 |
0.507 |
|
2014 |
Fang D, Cisneros GA. Alternative Pathway for the Reaction Catalyzed by DNA Dealkylase AlkB from Ab Initio QM/MM Calculations. Journal of Chemical Theory and Computation. 10: 5136-5148. PMID 25400523 DOI: 10.1021/Ct500572T |
0.627 |
|
2014 |
Fang D, Piquemal JP, Liu S, Cisneros GA. DFT-steric-based energy decomposition analysis of intermolecular interactions Theoretical Chemistry Accounts. 133: 1-14. DOI: 10.1007/S00214-014-1484-7 |
0.549 |
|
2013 |
Fang D, Chaudret R, Piquemal JP, Cisneros GA. Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes. Journal of Chemical Theory and Computation. 9: 2156-60. PMID 26583709 DOI: 10.1021/Ct400130B |
0.575 |
|
2013 |
Bellow JA, Fang D, Kovacevic N, Martin PD, Shearer J, Cisneros GA, Groysman S. Novel alkoxide cluster topologies featuring rare seesaw geometry at transition metal centers. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 12225-8. PMID 23934604 DOI: 10.1002/Chem.201302558 |
0.541 |
|
2013 |
Fang D, Lord RL, Cisneros GA. Ab initio QM/MM calculations show an intersystem crossing in the hydrogen abstraction step in dealkylation catalyzed by AlkB. The Journal of Physical Chemistry. B. 117: 6410-20. PMID 23642148 DOI: 10.1021/Jp403116E |
0.604 |
|
2013 |
Fang D, Chaudret R, Piquemal JP, Cisneros GA. Toward a deeper understanding of enzyme reactions using the coupled ELF/NCI analysis: Application to DNA repair enzymes Journal of Chemical Theory and Computation. 9: 2156-2160. DOI: 10.1021/ct400130b |
0.507 |
|
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