| Year |
Citation |
Score |
| 2023 |
Vuong VQ, Aradi B, Niklasson AMN, Cui Q, Irle S. Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method. Journal of Chemical Theory and Computation. 19: 7592-7605. PMID 37890454 DOI: 10.1021/acs.jctc.3c00778 |
0.494 |
|
| 2023 |
Corbeski I, Vargas-Rosales PA, Bedi RK, Deng J, Coelho D, Braud E, Iannazzo L, Li Y, Huang D, Ethève-Quelquejeu M, Cui Q, Caflisch A. The catalytic mechanism of the RNA methyltransferase METTL3. Biorxiv : the Preprint Server For Biology. PMID 37732228 DOI: 10.1101/2023.09.06.556513 |
0.518 |
|
| 2023 |
Liu Z, Yethiraj A, Cui Q. Sensitive and selective polymer condensation at membrane surface driven by positive co-operativity. Proceedings of the National Academy of Sciences of the United States of America. 120: e2212516120. PMID 37018196 DOI: 10.1073/pnas.2212516120 |
0.457 |
|
| 2023 |
Kesner LA, Piskulich ZA, Cui Q, Rosenzweig Z. Untangling the Interactions between Anionic Polystyrene Nanoparticles and Lipid Membranes Using Laurdan Fluorescence Spectroscopy and Molecular Simulations. Journal of the American Chemical Society. PMID 37011179 DOI: 10.1021/jacs.2c13403 |
0.734 |
|
| 2022 |
Piskulich ZA, Cui Q. Machine Learning-Assisted Phase Transition Temperatures from Generalized Replica Exchange Simulations of Dry Martini Lipid Bilayers. The Journal of Physical Chemistry Letters. 13: 6481-6486. PMID 35819105 DOI: 10.1021/acs.jpclett.2c01654 |
0.727 |
|
| 2021 |
Deng J, Cui Q. Reverse Protonation of Buried Ion-Pairs in Staphylococcal Nuclease Mutants. Journal of Chemical Theory and Computation. 17: 4550-4563. PMID 34143626 DOI: 10.1021/acs.jctc.1c00355 |
0.301 |
|
| 2021 |
Deng J, Cui Q. Reverse Protonation of Buried Ion-Pairs in Staphylococcal Nuclease Mutants. Journal of Chemical Theory and Computation. 17: 4550-4563. PMID 34143626 DOI: 10.1021/acs.jctc.1c00355 |
0.301 |
|
| 2020 |
Liang D, Dahal U, Zhang YK, Lochbaum C, Ray D, Hamers RJ, Pedersen JA, Cui Q. Interfacial water and ion distribution determine potential and binding affinity of nanoparticles to biomolecules. Nanoscale. PMID 32852025 DOI: 10.1039/D0Nr03792C |
0.342 |
|
| 2020 |
Ito S, Cui Q. Multi-level free energy simulation with a staged transformation approach. The Journal of Chemical Physics. 153: 044115. PMID 32752685 DOI: 10.1063/5.0012494 |
0.325 |
|
| 2020 |
Jennings J, Carter MCD, Son CY, Cui Q, Lynn DM, Mahanthappa MK. Protonation-Driven Aqueous Lyotropic Self-Assembly of Synthetic Six-Tail Lipidoids. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32649210 DOI: 10.1021/Acs.Langmuir.0C01369 |
0.734 |
|
| 2020 |
Kwon B, Mandal T, Elkins MR, Oh Y, Cui Q, Hong M. Cholesterol Interaction with the Trimeric HIV Fusion Protein gp41 in Lipid Bilayers Investigated by Solid-State NMR Spectroscopy and Molecular Dynamics Simulations. Journal of Molecular Biology. PMID 32592698 DOI: 10.1016/J.Jmb.2020.06.017 |
0.312 |
|
| 2020 |
Cai X, Son CY, Mao J, Kaur D, Zhang Y, Khaniya U, Cui Q, Gunner MR. Identifying the proton loading site cluster in the Ba3 cytochrome c oxidase that loads and traps protons. Biochimica Et Biophysica Acta. Bioenergetics. 148239. PMID 32531221 DOI: 10.1016/J.Bbabio.2020.148239 |
0.744 |
|
| 2020 |
Mandal T, Lough W, Spagnolie SE, Audhya A, Cui Q. Molecular Simulation of Mechanical Properties and Membrane Activities of the ESCRT-III Complexes. Biophysical Journal. PMID 32078797 DOI: 10.1016/J.Bpj.2020.01.033 |
0.337 |
|
| 2019 |
Dalchand N, Cui Q, Geiger FM. Electrostatics, Hydrogen Bonding, and Molecular Structure at Polycation and Peptide:Lipid Membrane Interfaces. Acs Applied Materials & Interfaces. PMID 31889444 DOI: 10.1021/Acsami.9B17431 |
0.358 |
|
| 2019 |
Roston D, Demapan D, Cui Q. Extensive free-energy simulations identify water as the base in nucleotide addition by DNA polymerase. Proceedings of the National Academy of Sciences of the United States of America. PMID 31757846 DOI: 10.1073/Pnas.1914613116 |
0.368 |
|
| 2019 |
Son CY, McDaniel JG, Cui Q, Yethiraj A. Proper Thermal Equilibration of Simulations with Drude Polarizable Models : Temperature Grouped Dual-Nos ́e-Hoover Thermostat. The Journal of Physical Chemistry Letters. PMID 31722528 DOI: 10.1021/Acs.Jpclett.9B02983 |
0.783 |
|
| 2019 |
Chen H, Pan J, Gandhi DM, Dockendorff C, Cui Q, Chanda B, Henzler-Wildman KA. NMR Structural Analysis of Isolated Shaker Voltage-Sensing Domain in LPPG Micelles. Biophysical Journal. PMID 31301804 DOI: 10.1016/J.Bpj.2019.06.020 |
0.338 |
|
| 2019 |
Watanabe HC, Cui Q. Quantitative analysis of QM/MM boundary artifacts and correction in adaptive QM/MM simulations. Journal of Chemical Theory and Computation. PMID 31095912 DOI: 10.1021/Acs.Jctc.9B00180 |
0.355 |
|
| 2018 |
Zhu L, Cui Q, Xiao H, Liao X, Chen X. Gating and inactivation of mechanosensitive channels of small conductance: A continuum mechanics study. Journal of the Mechanical Behavior of Biomedical Materials. 90: 502-514. PMID 30453114 DOI: 10.1016/J.Jmbbm.2018.10.040 |
0.346 |
|
| 2018 |
Vujović M, Huynh M, Steiner S, Garcia-Fernandez P, Elstner M, Cui Q, Gruden M. Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. Journal of Computational Chemistry. PMID 30299559 DOI: 10.1002/Jcc.25614 |
0.318 |
|
| 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 |
0.531 |
|
| 2018 |
McGeachy AC, Caudill ER, Liang D, Cui Q, Pedersen JA, Geiger FM. Counting charges on membrane-bound peptides. Chemical Science. 9: 4285-4298. PMID 29780560 DOI: 10.1039/C8Sc00804C |
0.346 |
|
| 2018 |
Cai X, Haider K, Lu J, Radic S, Son CY, Cui Q, Gunner MR. Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase. Biochimica Et Biophysica Acta. PMID 29778689 DOI: 10.1016/J.Bbabio.2018.05.010 |
0.742 |
|
| 2018 |
Dogangun M, Ohno PE, Liang D, McGeachy AC, Bé AG, Dalchand N, Li T, Cui Q, Geiger FM. Hydrogen Bond Networks Near Supported Lipid Bilayers from Vibrational Sum Frequency Generation Experiments and Atomistic Simulations. The Journal of Physical Chemistry. B. PMID 29688732 DOI: 10.1021/Acs.Jpcb.8B02138 |
0.347 |
|
| 2018 |
Cui Q, Irle S, Musaev J. Keiji Morokuma (1934-2017). Angewandte Chemie (International Ed. in English). PMID 29392802 DOI: 10.1002/Anie.201800390 |
0.506 |
|
| 2018 |
Zheng Y, Cui Q. Multiple Pathways and Timescales for Conformational Transitions in apo-Adenylate Kinase. Journal of Chemical Theory and Computation. PMID 29378407 DOI: 10.1021/Acs.Jctc.7B01064 |
0.358 |
|
| 2018 |
Son CY, McDaniel JG, Cui Q, Yethiraj A. Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4–: A Microsecond Computer Simulation Study Using ab Initio Force Fields Macromolecules. 51: 5336-5345. DOI: 10.1021/Acs.Macromol.8B01002 |
0.566 |
|
| 2018 |
Xu Z, Wei Q, Zhao W, Cui Q, Sahai N. Essence of Small Molecule-Mediated Control of Hydroxyapatite Growth: Free Energy Calculations of Amino Acid Side Chain Analogues The Journal of Physical Chemistry C. 122: 4372-4380. DOI: 10.1021/Acs.Jpcc.7B12142 |
0.312 |
|
| 2017 |
Condon SGF, Mahbuba DA, Armstrong CR, Díaz-Vázquez G, Craven SJ, LaPointe LM, Khadria AS, Chadda R, Crooks JA, Rangarajan N, Weibel DB, Hoskins AA, Robertson JL, Cui Q, Senes A. The FtsLB sub-complex of the bacterial divisome is tetramer with an uninterrupted FtsL helix linking the transmembrane and periplasmic regions. The Journal of Biological Chemistry. PMID 29233891 DOI: 10.1074/Jbc.Ra117.000426 |
0.337 |
|
| 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 |
0.423 |
|
| 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 |
0.544 |
|
| 2017 |
Christensen AS, Kromann JC, Jensen JH, Cui Q. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods. The Journal of Chemical Physics. 147: 161704. PMID 29096452 DOI: 10.1063/1.4985605 |
0.324 |
|
| 2017 |
Son CY, Yethiraj A, Cui Q. Cavity hydration dynamics in cytochrome c oxidase and functional implications. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973914 DOI: 10.1073/Pnas.1707922114 |
0.798 |
|
| 2017 |
Gruden M, Andjeklović L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. Journal of Computational Chemistry. PMID 28736893 DOI: 10.1002/Jcc.24866 |
0.373 |
|
| 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 |
0.51 |
|
| 2017 |
Lu X, Ovchinnikov V, Demapan D, Roston D, Cui Q. Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in Myosin. Biochemistry. PMID 28225609 DOI: 10.1021/Acs.Biochem.7B00016 |
0.388 |
|
| 2017 |
Hong J, Hamers RJ, Pedersen JA, Cui Q. A Hybrid Molecular Dynamics/Multiconformer Continuum Electrostatics (MD/MCCE) Approach for the Determination of Surface Charge of Nanomaterials The Journal of Physical Chemistry C. 121: 3584-3596. DOI: 10.1021/Acs.Jpcc.6B11537 |
0.343 |
|
| 2016 |
Zheng Y, Cui Q. Microscopic Mechanisms that Govern the Titration Response and pKa Values of Buried Residues in Staphylococcal Nuclease Mutants. Proteins. PMID 27862310 DOI: 10.1002/Prot.25213 |
0.38 |
|
| 2016 |
Goldschen-Ohm MP, Klenchin VA, White DS, Cowgill JB, Cui Q, Goldsmith RH, Chanda B. Structure and dynamics underlying elementary ligand binding events in human pacemaking channels. Elife. 5. PMID 27858593 DOI: 10.7554/Elife.20797 |
0.336 |
|
| 2016 |
Cui Q. Perspective: Quantum mechanical methods in biochemistry and biophysics. The Journal of Chemical Physics. 145: 140901. PMID 27782516 DOI: 10.1063/1.4964410 |
0.335 |
|
| 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 |
0.531 |
|
| 2016 |
Roston D, Cui Q. Substrate and Transition State Binding in Alkaline Phosphatase Analyzed by Computation of Oxygen Isotope Effects. Journal of the American Chemical Society. PMID 27541005 DOI: 10.1021/Jacs.6B07347 |
0.357 |
|
| 2016 |
Roston D, Cui Q. QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes. Methods in Enzymology. 577: 213-50. PMID 27498640 DOI: 10.1016/Bs.Mie.2016.05.016 |
0.333 |
|
| 2016 |
Cui Q, Hernandez R, Mason SE, Frauenheim T, Pedersen JA, Geiger FM. Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies. The Journal of Physical Chemistry. B. PMID 27388532 DOI: 10.1021/Acs.Jpcb.6B03976 |
0.322 |
|
| 2016 |
Zhao W, Xu Z, Cui Q, Sahai N. Predicting the Structure-Activity Relationship of Hydroxyapatite-binding Peptides by Enhanced-sampling Molecular Simulation. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27329793 DOI: 10.1021/Acs.Langmuir.6B01582 |
0.339 |
|
| 2016 |
Roston D, Demapan D, Cui Q. Leaving Group Ability Observably Affects Transition State Structure in a Single Enzyme Active Site. Journal of the American Chemical Society. PMID 27186960 DOI: 10.1021/Jacs.6B03156 |
0.382 |
|
| 2016 |
Kromann JC, Christensen AS, Cui Q, Jensen JH. Towards a barrier height benchmark set for biologically relevant systems. Peerj. 4: e1994. PMID 27168993 DOI: 10.7717/Peerj.1994 |
0.356 |
|
| 2016 |
Zhang L, Rajendram M, Weibel DB, Yethiraj A, Cui Q. Ionic Hydrogen Bonds and Lipid Packing Defects Determine the Binding Orientation and Insertion Depth of RecA on Multi-component Lipid Bilayers. The Journal of Physical Chemistry. B. PMID 27095675 DOI: 10.1021/Acs.Jpcb.6B02164 |
0.553 |
|
| 2016 |
Christensen AS, Kubař T, Cui Q, Elstner M. Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications. Chemical Reviews. PMID 27074247 DOI: 10.1021/Acs.Chemrev.5B00584 |
0.364 |
|
| 2016 |
Zhu L, Wu J, Liu L, Liu Y, Yan Y, Cui Q, Chen X. Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach. Biomechanics and Modeling in Mechanobiology. PMID 27009075 DOI: 10.1007/S10237-016-0783-4 |
0.371 |
|
| 2016 |
Bai H, Xue R, Bao H, Zhang L, Yethiraj A, Cui Q, Chapman ER. Different states of synaptotagmin regulate evoked versus spontaneous release. Nature Communications. 7: 10971. PMID 27001899 DOI: 10.1038/Ncomms10971 |
0.505 |
|
| 2016 |
Son CY, McDaniel JG, Schmidt JR, Cui Q, Yethiraj A. First Principles United Atom Force Field for the Ionic Liquid [BMIM][BF4] : An Alternative to Charge Scaling. The Journal of Physical Chemistry. B. PMID 26900644 DOI: 10.1021/Acs.Jpcb.5B12371 |
0.78 |
|
| 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 |
0.511 |
|
| 2016 |
Klenchin VA, Alvarez-Baron CP, Cowgill J, Cui Q, Chanda B. Crystal Structure of the Unliganded form of Cyclic Nucleotide Binding Domain (CNBD) from HCN2 Channel Biophysical Journal. 110: 2-2. DOI: 10.1016/J.Bpj.2015.11.1526 |
0.31 |
|
| 2015 |
Jin H, Goyal P, Das AK, Gaus M, Meuwly M, Cui Q. Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 26624804 DOI: 10.1021/Acs.Jpcb.5B09656 |
0.679 |
|
| 2015 |
Gaus M, Jin H, Demapan D, Christensen AS, Goyal P, Elstner M, Cui Q. DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters. Journal of Chemical Theory and Computation. 11: 4205-19. PMID 26575916 DOI: 10.1021/Acs.Jctc.5B00600 |
0.604 |
|
| 2015 |
Ngo V, da Silva MC, Kubillus M, Li H, Roux B, Elstner M, Cui Q, Salahub DR, Noskov SY. Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins. Journal of Chemical Theory and Computation. 11: 4992-5001. PMID 26574284 DOI: 10.1021/Acs.Jctc.5B00524 |
0.545 |
|
| 2015 |
Korkmaz EN, Taylor KC, Andreas MP, Ajay G, Heinze NT, Cui Q, Rayment I. A composite approach towards a complete model of the myosin rod. Proteins. PMID 26573747 DOI: 10.1002/Prot.24964 |
0.335 |
|
| 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, ... ... Cui Q, et al. Structural insight into substrate preference for TET-mediated oxidation. Nature. PMID 26524525 DOI: 10.1038/Nature15713 |
0.472 |
|
| 2015 |
Pham GH, Rana AS, Korkmaz EN, Trang VH, Cui Q, Strieter ER. Comparison of native and non-native ubiquitin oligomers reveals analogous structures and reactivities. Protein Science : a Publication of the Protein Society. PMID 26506216 DOI: 10.1002/Pro.2834 |
0.328 |
|
| 2015 |
Rajendram M, Zhang L, Reynolds BJ, Auer GK, Tuson HH, Ngo KV, Cox MM, Yethiraj A, Cui Q, Weibel DB. Anionic Phospholipids Stabilize RecA Filament Bundles in Escherichia coli. Molecular Cell. 60: 374-84. PMID 26481664 DOI: 10.1016/J.Molcel.2015.09.009 |
0.521 |
|
| 2015 |
Christensen AS, Elstner M, Cui Q. Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization. The Journal of Chemical Physics. 143: 084123. PMID 26328834 DOI: 10.1063/1.4929335 |
0.363 |
|
| 2015 |
Taylor KC, Buvoli M, Korkmaz EN, Buvoli A, Zheng Y, Heinze NT, Cui Q, Leinwand LA, Rayment I. Skip residues modulate the structural properties of the myosin rod and guide thick filament assembly. Proceedings of the National Academy of Sciences of the United States of America. PMID 26150528 DOI: 10.1073/Pnas.1505813112 |
0.346 |
|
| 2015 |
Korkmaz EN, Volkman BF, Cui Q. Interplay of Electrostatics and Hydrophobic Effects in the Metamorphic Protein Human Lymphotactin. The Journal of Physical Chemistry. B. PMID 26134347 DOI: 10.1021/Acs.Jpcb.5B02810 |
0.369 |
|
| 2015 |
Zheng Y, Cui Q. The histone H3 N-terminal tail: a computational analysis of the free energy landscape and kinetics. Physical Chemistry Chemical Physics : Pccp. 17: 13689-98. PMID 25942635 DOI: 10.1039/C5Cp01858G |
0.331 |
|
| 2015 |
Cui QK, Liu WD, Liu P, Li XY, Zhang LQ, Ma LJ, Ren YF, Wu YP, Wang ZG. Arterial occlusion to treat basilar artery dissecting aneurysm. Neurologia I Neurochirurgia Polska. 49: 99-106. PMID 25890924 DOI: 10.1016/j.pjnns.2015.02.003 |
0.309 |
|
| 2015 |
Goyal P, Yang S, Cui Q. Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis. Chemical Science (Royal Society of Chemistry : 2010). 6: 826-841. PMID 25678950 DOI: 10.1039/C4Sc01674B |
0.614 |
|
| 2015 |
Xu Z, Yang Y, Zhao W, Wang Z, Landis WJ, Cui Q, Sahai N. Molecular mechanisms for intrafibrillar collagen mineralization in skeletal tissues. Biomaterials. 39: 59-66. PMID 25477172 DOI: 10.1016/J.Biomaterials.2014.10.048 |
0.302 |
|
| 2015 |
Lu X, Gaus M, Elstner M, Cui Q. Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications. The Journal of Physical Chemistry. B. 119: 1062-82. PMID 25178644 DOI: 10.1021/Jp506557R |
0.378 |
|
| 2014 |
Zhang L, Yethiraj A, Cui Q. Free Energy Calculations for the Peripheral Binding of Proteins/Peptides to an Anionic Membrane. 1. Implicit Membrane Models. Journal of Chemical Theory and Computation. 10: 2845-59. PMID 26586509 DOI: 10.1021/Ct500218P |
0.56 |
|
| 2014 |
Wolf S, Freier E, Cui Q, Gerwert K. Infrared spectral marker bands characterizing a transient water wire inside a hydrophobic membrane protein. The Journal of Chemical Physics. 141: 22D524. PMID 25494795 DOI: 10.1063/1.4902237 |
0.333 |
|
| 2014 |
Odoh SO, Bondarevsky GD, Karpus J, Cui Q, He C, Spezia R, Gagliardi L. UO₂²⁺ uptake by proteins: understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity. Journal of the American Chemical Society. 136: 17484-94. PMID 25411020 DOI: 10.1021/Ja5087563 |
0.355 |
|
| 2014 |
Shen QT, Schuh AL, Zheng Y, Quinney K, Wang L, Hanna M, Mitchell JC, Otegui MS, Ahlquist P, Cui Q, Audhya A. Structural analysis and modeling reveals new mechanisms governing ESCRT-III spiral filament assembly. The Journal of Cell Biology. 206: 763-77. PMID 25202029 DOI: 10.1083/Jcb.201403108 |
0.329 |
|
| 2014 |
Goyal P, Qian HJ, Irle S, Lu X, Roston D, Mori T, Elstner M, Cui Q. Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models. The Journal of Physical Chemistry. B. 118: 11007-27. PMID 25166899 DOI: 10.1021/Jp503372V |
0.699 |
|
| 2014 |
Cui Q, Nussinov R. Making biomolecular simulations accessible in the post-Nobel Prize era. Plos Computational Biology. 10: e1003786. PMID 25122142 DOI: 10.1371/Journal.Pcbi.1003786 |
0.39 |
|
| 2014 |
Cui Q, Elstner M. Density functional tight binding: values of semi-empirical methods in an ab initio era. Physical Chemistry Chemical Physics : Pccp. 16: 14368-77. PMID 24850383 DOI: 10.1039/C4Cp00908H |
0.335 |
|
| 2014 |
Gaus M, Lu X, Elstner M, Cui Q. Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications. Journal of Chemical Theory and Computation. 10: 1518-1537. PMID 24803865 DOI: 10.1021/Ct401002W |
0.379 |
|
| 2014 |
Mori T, Hamers RJ, Pedersen JA, Cui Q. Integrated Hamiltonian sampling: a simple and versatile method for free energy simulations and conformational sampling. The Journal of Physical Chemistry. B. 118: 8210-20. PMID 24641518 DOI: 10.1021/Jp501339T |
0.318 |
|
| 2014 |
Jia C, Wu Z, Lietz CB, Liang Z, Cui Q, Li L. Gas-phase ion isomer analysis reveals the mechanism of peptide sequence scrambling. Analytical Chemistry. 86: 2917-24. PMID 24313304 DOI: 10.1021/Ac401578P |
0.439 |
|
| 2014 |
Xu Z, Yang Y, Wang Z, Mkhonto D, Shang C, Liu ZP, Cui Q, Sahai N. Small molecule-mediated control of hydroxyapatite growth: free energy calculations benchmarked to density functional theory. Journal of Computational Chemistry. 35: 70-81. PMID 24272540 DOI: 10.1002/Jcc.23474 |
0.322 |
|
| 2014 |
Xu D, Cui Q, Guo H. Quantum mechanical/molecular mechanical studies of zinc hydrolases International Reviews in Physical Chemistry. 33: 1-41. DOI: 10.1080/0144235X.2014.889378 |
0.315 |
|
| 2014 |
Zhang L, Yethiraj A, Cui Q. Free energy calculations for the peripheral binding of proteins/peptides to an anionic membrane. 1. implicit membrane models Journal of Chemical Theory and Computation. 10: 2845-2859. DOI: 10.1021/ct500218p |
0.483 |
|
| 2014 |
Cui Q. QM/MM Methods: Recent Developments and Application to Membrane Proteins and Molecular Motors Biophysical Journal. 106. DOI: 10.1016/J.Bpj.2013.11.2521 |
0.347 |
|
| 2014 |
Gaus M, Cui Q, Elstner M. Density functional tight binding: Application to organic and biological molecules Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 49-61. DOI: 10.1002/Wcms.1156 |
0.311 |
|
| 2013 |
Mori T, Hamers RJ, Pedersen JA, Cui Q. An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces. Journal of Chemical Theory and Computation. 9: 5059-69. PMID 26583420 DOI: 10.1021/Ct400487E |
0.357 |
|
| 2013 |
Jarecki BW, Zheng S, Zhang L, Li X, Zhou X, Cui Q, Tang W, Chanda B. Tethered spectroscopic probes estimate dynamic distances with subnanometer resolution in voltage-dependent potassium channels. Biophysical Journal. 105: 2724-32. PMID 24359744 DOI: 10.1016/J.Bpj.2013.11.010 |
0.339 |
|
| 2013 |
Goyal P, Lu J, Yang S, Gunner MR, Cui Q. Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. 110: 18886-91. PMID 24198332 DOI: 10.1073/Pnas.1313908110 |
0.623 |
|
| 2013 |
Wu Z, Cui Q, Yethiraj A. Why do arginine and lysine organize lipids differently? Insights from coarse-grained and atomistic simulations. The Journal of Physical Chemistry. B. 117: 12145-56. PMID 24024591 DOI: 10.1021/Jp4068729 |
0.611 |
|
| 2013 |
Sundlass NK, Eller CH, Cui Q, Raines RT. Contribution of electrostatics to the binding of pancreatic-type ribonucleases to membranes. Biochemistry. 52: 6304-12. PMID 23947917 DOI: 10.1021/Bi400619M |
0.305 |
|
| 2013 |
Hou G, Cui Q. Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily. Journal of the American Chemical Society. 135: 10457-69. PMID 23786365 DOI: 10.1021/Ja403293D |
0.556 |
|
| 2013 |
Pang X, Han K, Cui Q. A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: test of force field models and application to proteins in the AlkB family. Journal of Computational Chemistry. 34: 1620-35. PMID 23666816 DOI: 10.1002/Jcc.23305 |
0.357 |
|
| 2013 |
Ruther RE, Cui Q, Hamers RJ. Conformational disorder enhances electron transfer through alkyl monolayers: ferrocene on conductive diamond. Journal of the American Chemical Society. 135: 5751-61. PMID 23530540 DOI: 10.1021/Ja312680P |
0.31 |
|
| 2013 |
Daily MD, Yu H, Phillips GN, Cui Q. Allosteric activation transitions in enzymes and biomolecular motors: insights from atomistic and coarse-grained simulations. Topics in Current Chemistry. 337: 139-64. PMID 23468286 DOI: 10.1007/128_2012_409 |
0.508 |
|
| 2013 |
Yang L, Chao C, Tang W, Wang Z, Yu H, Cui Q, Zhou Z. [Effect of cryopreservation method on islets specific T cell responses in type 1 diabetic patient]. Zhong Nan Da Xue Xue Bao. Yi Xue Ban = Journal of Central South University. Medical Sciences. 38: 169-75. PMID 23456066 DOI: 10.3969/j.issn.1672-7347.2013.02.010 |
0.337 |
|
| 2013 |
Yoo J, Jackson MB, Cui Q. A comparison of coarse-grained and continuum models for membrane bending in lipid bilayer fusion pores. Biophysical Journal. 104: 841-52. PMID 23442963 DOI: 10.1016/J.Bpj.2012.12.043 |
0.522 |
|
| 2013 |
Lu X, Cui Q. Charging free energy calculations using the Generalized Solvent Boundary Potential (GSBP) and periodic boundary condition: a comparative analysis using ion solvation and oxidation free energy in proteins. The Journal of Physical Chemistry. B. 117: 2005-18. PMID 23347181 DOI: 10.1021/Jp309877Z |
0.38 |
|
| 2013 |
Yoo J, Cui Q. Membrane-mediated protein-protein interactions and connection to elastic models: a coarse-grained simulation analysis of gramicidin A association. Biophysical Journal. 104: 128-38. PMID 23332065 DOI: 10.1016/J.Bpj.2012.11.3813 |
0.532 |
|
| 2013 |
Yoo J, Cui Q. Three-dimensional stress field around a membrane protein: atomistic and coarse-grained simulation analysis of gramicidin A. Biophysical Journal. 104: 117-27. PMID 23332064 DOI: 10.1016/J.Bpj.2012.11.3812 |
0.519 |
|
| 2013 |
Cui Q, Zhang L, Wu Z, Yethiraj A. Generation and sensing of membrane curvature: Where materials science and biophysics meet Current Opinion in Solid State and Materials Science. 17: 164-174. DOI: 10.1016/J.Cossms.2013.06.002 |
0.62 |
|
| 2013 |
Yang Y, Xu Z, Cui Q, Sahai N. Adsorption of Bone Sialoprotein on Hydroxyapatite-A Combination Study with Bioinformatics and Molecular Dynamics Simulations Biophysical Journal. 104: 230a. DOI: 10.1016/J.Bpj.2012.11.1298 |
0.344 |
|
| 2012 |
Hou G, Zhu X, Elstner M, Cui Q. A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions. Journal of Chemical Theory and Computation. 8: 4293-4304. PMID 23275762 DOI: 10.1021/Ct300649F |
0.625 |
|
| 2012 |
Gaus M, Cui Q, Elstner M. DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). Journal of Chemical Theory and Computation. 7: 931-948. PMID 23204947 DOI: 10.1021/Ct100684S |
0.35 |
|
| 2012 |
Xia F, Rudack T, Cui Q, Kötting C, Gerwert K. Detailed structure of the H2PO4(-)-guanosine diphosphate intermediate in Ras-GAP decoded from FTIR experiments by biomolecular simulations. Journal of the American Chemical Society. 134: 20041-4. PMID 23181905 DOI: 10.1021/Ja310496E |
0.354 |
|
| 2012 |
Zienau J, Cui Q. Implementation of the solvent macromolecule boundary potential and application to model and realistic enzyme systems. The Journal of Physical Chemistry. B. 116: 12522-34. PMID 22985044 DOI: 10.1021/Jp308218M |
0.399 |
|
| 2012 |
Zhao X, Liu Q, Du B, Li P, Cui Q, Han X, Du B, Yan D, Zhu X. A novel accessory molecule Trim59 involved in cytotoxicity of BCG-activated macrophages. Molecules and Cells. 34: 263-70. PMID 22949172 DOI: 10.1007/s10059-012-0089-z |
0.333 |
|
| 2012 |
Daily MD, Makowski L, Phillips GN, Cui Q. Large-scale motions in the adenylate kinase solution ensemble: coarse-grained simulations and comparison with solution X-ray scattering. Chemical Physics. 396: 84-91. PMID 22711968 DOI: 10.1016/J.Chemphys.2011.08.015 |
0.319 |
|
| 2012 |
Xing Y, Nukaya M, Satyshur KA, Jiang L, Stanevich V, Korkmaz EN, Burdette L, Kennedy GD, Cui Q, Bradfield CA. Identification of the Ah-receptor structural determinants for ligand preferences. Toxicological Sciences : An Official Journal of the Society of Toxicology. 129: 86-97. PMID 22659362 DOI: 10.1093/Toxsci/Kfs194 |
0.319 |
|
| 2012 |
Mondal J, Zhu X, Cui Q, Yethiraj A. Sequence-dependent pKa shift induced by molecular self-assembly: insights from computer simulation. The Journal of Physical Chemistry. B. 116: 491-5. PMID 22121949 DOI: 10.1021/Jp2071953 |
0.611 |
|
| 2012 |
Hou G, Cui Q. QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP superfamily. Journal of the American Chemical Society. 134: 229-46. PMID 22097879 DOI: 10.1021/Ja205226D |
0.51 |
|
| 2012 |
Li W, Rong R, Zhao S, Zhu X, Zhang K, Xiong X, Yu X, Cui Q, Li S, Chen L, Cai J, Du J. Proteomic analysis of metabolic, cytoskeletal and stress response proteins in human heart failure. Journal of Cellular and Molecular Medicine. 16: 59-71. PMID 21545686 DOI: 10.1111/j.1582-4934.2011.01336.x |
0.302 |
|
| 2012 |
Meuwly M, Cui Q. Protein functional dynamics: From femtoseconds to milliseconds Chemical Physics. 396: 1-2. DOI: 10.1016/J.Chemphys.2011.09.021 |
0.488 |
|
| 2012 |
Riccardi D, Zhu X, Goyal P, Yang S, Hou G, Cui Q. Toward molecular models of proton pumping: Challenges, methods and relevant applications Science China Chemistry. 55: 3-18. DOI: 10.1007/S11426-011-4458-9 |
0.79 |
|
| 2011 |
Wu Z, Cui Q, Yethiraj A. A New Coarse-Grained Force Field for Membrane-Peptide Simulations. Journal of Chemical Theory and Computation. 7: 3793-802. PMID 26598270 DOI: 10.1021/Ct200593T |
0.635 |
|
| 2011 |
Wu Y, Ma L, Cheley S, Bayley H, Cui Q, Chapman ER. Permeation of styryl dyes through nanometer-scale pores in membranes. Biochemistry. 50: 7493-502. PMID 21815625 DOI: 10.1021/Bi2006288 |
0.399 |
|
| 2011 |
Daily MD, Phillips GN, Cui Q. Interconversion of functional motions between mesophilic and thermophilic adenylate kinases. Plos Computational Biology. 7: e1002103. PMID 21779157 DOI: 10.1016/J.Bpj.2010.12.1159 |
0.333 |
|
| 2011 |
Goyal P, Ghosh N, Phatak P, Clemens M, Gaus M, Elstner M, Cui Q. Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra. Journal of the American Chemical Society. 133: 14981-97. PMID 21761868 DOI: 10.1021/Ja201568S |
0.72 |
|
| 2011 |
Yang S, Cui Q. Glu-286 rotation and water wire reorientation are unlikely the gating elements for proton pumping in cytochrome C oxidase. Biophysical Journal. 101: 61-9. PMID 21723815 DOI: 10.1016/J.Bpj.2011.05.004 |
0.358 |
|
| 2011 |
Clemens M, Phatak P, Cui Q, Bondar AN, Elstner M. Role of Arg82 in the early steps of the bacteriorhodopsin proton-pumping cycle. The Journal of Physical Chemistry. B. 115: 7129-35. PMID 21561116 DOI: 10.1021/Jp201865K |
0.322 |
|
| 2011 |
Goyal P, Elstner M, Cui Q. Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water. The Journal of Physical Chemistry. B. 115: 6790-805. PMID 21526802 DOI: 10.1021/Jp202259C |
0.595 |
|
| 2011 |
Ma L, Sundlass NK, Raines RT, Cui Q. Disruption and formation of surface salt bridges are coupled to DNA binding by the integration host factor: a computational analysis. Biochemistry. 50: 266-75. PMID 21121696 DOI: 10.1021/Bi101096K |
0.43 |
|
| 2011 |
Liu C, Wu ZZ, Shu CL, Li DF, Zeng YJ, Cui Q, Jiang WH. Experimental investigation of HGF inhibiting glial scar in vitro. Cellular and Molecular Neurobiology. 31: 259-68. PMID 21076937 DOI: 10.1007/s10571-010-9616-7 |
0.301 |
|
| 2011 |
Wu Z, Cui Q, Yethiraj A. Driving force for the association of hydrophobic peptides: The importance of electrostatic interactions in coarse-grained water models Journal of Physical Chemistry Letters. 2: 1794-1798. DOI: 10.1021/Jz2006622 |
0.624 |
|
| 2011 |
Wu Z, Cui Q, Yethiraj A. A new coarse-grained force field for membrane-peptide simulations Journal of Chemical Theory and Computation. 7: 3793-3802. DOI: 10.1021/ct200593t |
0.556 |
|
| 2010 |
Yi C, Jia G, Hou G, Dai Q, Zhang W, Zheng G, Jian X, Yang CG, Cui Q, He C. Iron-catalysed oxidation intermediates captured in a DNA repair dioxygenase. Nature. 468: 330-3. PMID 21068844 DOI: 10.1038/Nature09497 |
0.505 |
|
| 2010 |
Riccardi D, Cui Q, Phillips GN. Evaluating elastic network models of crystalline biological molecules with temperature factors, correlated motions, and diffuse X-ray scattering Biophysical Journal. 99: 2616-2625. PMID 20959103 DOI: 10.1016/J.Bpj.2010.08.013 |
0.579 |
|
| 2010 |
Mondal J, Zhu X, Cui Q, Yethiraj A. Sequence-dependent interaction of β-peptides with membranes. The Journal of Physical Chemistry. B. 114: 13585-92. PMID 20882985 DOI: 10.1021/Jp1070242 |
0.611 |
|
| 2010 |
Yoo J, Cui Q. Chemical versus mechanical perturbations on the protonation state of arginine in complex lipid membranes: insights from microscopic pKa calculations. Biophysical Journal. 99: 1529-38. PMID 20816065 DOI: 10.1016/J.Bpj.2010.06.048 |
0.538 |
|
| 2010 |
Hou G, Zhu X, Cui Q. An implicit solvent model for SCC-DFTB with Charge-Dependent Radii. Journal of Chemical Theory and Computation. 6: 2303-2314. PMID 20711513 DOI: 10.1021/Ct1001818 |
0.645 |
|
| 2010 |
Wu Z, Cui Q, Yethiraj A. A new coarse-grained model for water: the importance of electrostatic interactions. The Journal of Physical Chemistry. B. 114: 10524-9. PMID 20701383 DOI: 10.1021/Jp1019763 |
0.625 |
|
| 2010 |
Daily MD, Phillips GN, Cui Q. Many local motions cooperate to produce the adenylate kinase conformational transition. Journal of Molecular Biology. 400: 618-31. PMID 20471396 DOI: 10.1016/J.Jmb.2010.05.015 |
0.363 |
|
| 2010 |
Yang Y, Cui Q, Sahai N. How does bone sialoprotein promote the nucleation of hydroxyapatite? A molecular dynamics study using model peptides of different conformations. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 9848-59. PMID 20438109 DOI: 10.1021/La100192Z |
0.312 |
|
| 2010 |
Van Wynsberghe AW, Cui Q. Conservation and variation of structural flexibility in protein families. Structure (London, England : 1993). 18: 281-3. PMID 20223210 DOI: 10.1016/J.Str.2010.02.001 |
0.695 |
|
| 2010 |
Zhu X, Koenig P, Hoffmann M, Yethiraj A, Cui Q. Establishing effective simulation protocols for beta- and alpha/beta-peptides. III. Molecular mechanical model for acyclic beta-amino acids. Journal of Computational Chemistry. 31: 2063-77. PMID 20175215 DOI: 10.1002/Jcc.21493 |
0.612 |
|
| 2010 |
Ma L, Pegram L, Record MT, Cui Q. Preferential interactions between small solutes and the protein backbone: a computational analysis. Biochemistry. 49: 1954-62. PMID 20121154 DOI: 10.1021/Bi9020082 |
0.443 |
|
| 2010 |
Riccardi D, Yang S, Cui Q. Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations Biochimica Et Biophysica Acta - Proteins and Proteomics. 1804: 342-351. PMID 19679196 DOI: 10.1016/J.Bbapap.2009.07.026 |
0.636 |
|
| 2010 |
Mondal J, Zhu X, Cui Q, Yethiraj A. Self-assembly of β-Peptides: Insight from the pair and many-body free energy of association Journal of Physical Chemistry C. 114: 13551-13556. DOI: 10.1021/Jp1040772 |
0.592 |
|
| 2010 |
Yang W, Cui Q, Min D, Li H. QM/MM Alchemical free energy simulations. Challenges and recent developments Annual Reports in Computational Chemistry. 6: 51-62. DOI: 10.1016/S1574-1400(10)06004-4 |
0.374 |
|
| 2010 |
Daily MD, Cui Q. The Adenylate Kinase Transition Requires Many Easy Motions, Not a Few Hard Ones Biophysical Journal. 98: 27a. DOI: 10.1016/J.Bpj.2009.12.160 |
0.318 |
|
| 2009 |
Tang Y, Chen X, Yoo J, Yethiraj A, Cui Q. NUMERICAL SIMULATION OF NANOINDENTATION AND PATCH CLAMP EXPERIMENTS ON MECHANOSENSITIVE CHANNELS OF LARGE CONDUCTANCE IN ESCHERICHIA COLI. Shi Yan Li Xue = Journal of Experimental Mechanics / Zhongguo Li Xue Xue Hui, Zhongguo Ke Xue Ji Shu Da Xue Zhu Ban. 49: 35-46. PMID 21874098 DOI: 10.1007/S11340-007-9060-X |
0.652 |
|
| 2009 |
Yoo J, Cui Q. Curvature generation and pressure profile modulation in membrane by lysolipids: insights from coarse-grained simulations. Biophysical Journal. 97: 2267-76. PMID 19843459 DOI: 10.1016/J.Bpj.2009.07.051 |
0.52 |
|
| 2009 |
Li Z, Wang ZG, Bian C, Chen XD, Li JW, Chen X, Han B, Hou GF, Chu J, Cui Q. Interferon regulatory factor-1 exerts inhibitory effect on neointimal formation after vascular injury. Chinese Medical Sciences Journal = Chung-Kuo I Hsã¼Eh K'O Hsã¼Eh Tsa Chih / Chinese Academy of Medical Sciences. 24: 91-6. PMID 19618605 DOI: 10.1016/S1001-9294(09)60068-7 |
0.403 |
|
| 2009 |
Yang Y, Cui Q. The hydrolysis activity of adenosine triphosphate in myosin: a theoretical analysis of anomeric effects and the nature of the transition state. The Journal of Physical Chemistry. A. 113: 12439-46. PMID 19534504 DOI: 10.1021/Jp902949F |
0.387 |
|
| 2009 |
Brooks BR, Brooks CL, Mackerell AD, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, et al. CHARMM: the biomolecular simulation program. Journal of Computational Chemistry. 30: 1545-614. PMID 19444816 DOI: 10.1002/Jcc.21287 |
0.771 |
|
| 2009 |
Ma L, Yethiraj A, Chen X, Cui Q. A computational framework for mechanical response of macromolecules: application to the salt concentration dependence of DNA bendability. Biophysical Journal. 96: 3543-54. PMID 19413960 DOI: 10.1016/J.Bpj.2009.01.047 |
0.595 |
|
| 2009 |
Yang Y, Cui Q. Does water relay play an important role in phosphoryl transfer reactions? Insights from theoretical study of a model reaction in water and tert-butanol. The Journal of Physical Chemistry. B. 113: 4930-9. PMID 19292432 DOI: 10.1021/Jp810755P |
0.373 |
|
| 2009 |
Ghosh N, Prat-Resina X, Gunner MR, Cui Q. Microscopic pKa analysis of Glu286 in cytochrome c oxidase (Rhodobacter sphaeroides): toward a calibrated molecular model. Biochemistry. 48: 2468-85. PMID 19243111 DOI: 10.1021/Bi8021284 |
0.618 |
|
| 2009 |
Riccardi D, Cui Q, Phillips GN. Application of elastic network models to proteins in the crystalline state. Biophysical Journal. 96: 464-75. PMID 19167297 DOI: 10.1016/J.Bpj.2008.10.010 |
0.604 |
|
| 2009 |
Riccardi D, Cui Q, Phillips GN. Application of elastic network models to proteins in the crystalline state (Biophysical Journal (2009) 96, (464-475)) Biophysical Journal. 96: 2548. DOI: 10.1016/j.bpj.2009.02.007 |
0.516 |
|
| 2008 |
Yang Y, Yu H, York D, Elstner M, Cui Q. Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization. Journal of Chemical Theory and Computation. 4: 2067-2084. PMID 19352441 DOI: 10.1021/Ct800330D |
0.674 |
|
| 2008 |
Phatak P, Ghosh N, Yu H, Cui Q, Elstner M. Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin. Proceedings of the National Academy of Sciences of the United States of America. 105: 19672-7. PMID 19064907 DOI: 10.1073/Pnas.0810712105 |
0.657 |
|
| 2008 |
Tang Y, Yoo J, Yethiraj A, Cui Q, Chen X. Mechanosensitive channels: insights from continuum-based simulations. Cell Biochemistry and Biophysics. 52: 1-18. PMID 18787764 DOI: 10.1007/S12013-008-9024-5 |
0.634 |
|
| 2008 |
Yang Y, Yu H, Cui Q. Extensive conformational transitions are required to turn on ATP hydrolysis in myosin. Journal of Molecular Biology. 381: 1407-20. PMID 18619975 DOI: 10.1016/J.Jmb.2008.06.071 |
0.524 |
|
| 2008 |
Cui Q, Karplus M. Allostery and cooperativity revisited. Protein Science : a Publication of the Protein Society. 17: 1295-307. PMID 18560010 DOI: 10.1110/Ps.03259908 |
0.567 |
|
| 2008 |
Ghosh N, Cui Q. pKa of residue 66 in Staphylococal nuclease. I. Insights from QM/MM simulations with conventional sampling. The Journal of Physical Chemistry. B. 112: 8387-97. PMID 18540669 DOI: 10.1021/Jp800168Z |
0.617 |
|
| 2008 |
Zhu X, Koenig P, Gellman SH, Yethiraj A, Cui Q. Establishing effective simulation protocols for beta- and alpha/beta-peptides. II. Molecular mechanical (MM) model for a cyclic beta-residue. The Journal of Physical Chemistry. B. 112: 5439-48. PMID 18402479 DOI: 10.1021/Jp077601Y |
0.617 |
|
| 2008 |
Chen X, Cui Q, Tang Y, Yoo J, Yethiraj A. Gating mechanisms of mechanosensitive channels of large conductance, I: a continuum mechanics-based hierarchical framework. Biophysical Journal. 95: 563-80. PMID 18390626 DOI: 10.1529/Biophysj.107.128488 |
0.665 |
|
| 2008 |
Tang Y, Yoo J, Yethiraj A, Cui Q, Chen X. Gating mechanisms of mechanosensitive channels of large conductance, II: systematic study of conformational transitions. Biophysical Journal. 95: 581-96. PMID 18390625 DOI: 10.1529/Biophysj.107.128496 |
0.667 |
|
| 2008 |
Riccardi D, König P, Guo H, Cui Q. Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor. Biochemistry. 47: 2369-78. PMID 18247480 DOI: 10.1021/Bi701950J |
0.644 |
|
| 2008 |
Yoo J, Cui Q. Does arginine remain protonated in the lipid membrane? Insights from microscopic pKa calculations. Biophysical Journal. 94: L61-3. PMID 18199662 DOI: 10.1529/Biophysj.107.122945 |
0.533 |
|
| 2007 |
Nam K, Cui Q, Gao J, York DM. Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms. Journal of Chemical Theory and Computation. 3: 486-504. PMID 26637030 DOI: 10.1021/Ct6002466 |
0.682 |
|
| 2007 |
Zhu X, Yethiraj A, Cui Q. Establishing Effective Simulation Protocols for β- and α/β-Mixed Peptides. I. QM and QM/MM Models. Journal of Chemical Theory and Computation. 3: 1538-49. PMID 26633224 DOI: 10.1021/Ct600352E |
0.614 |
|
| 2007 |
Yu H, Cui Q. The vibrational spectra of protonated water clusters: a benchmark for self-consistent-charge density-functional tight binding. The Journal of Chemical Physics. 127: 234504. PMID 18154397 DOI: 10.1063/1.2806992 |
0.529 |
|
| 2007 |
Yang Y, Yu H, York D, Cui Q, Elstner M. Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction. The Journal of Physical Chemistry. A. 111: 10861-73. PMID 17914769 DOI: 10.1021/Jp074167R |
0.651 |
|
| 2007 |
Xu D, Guo H, Cui Q. Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studies. Journal of the American Chemical Society. 129: 10814-22. PMID 17691780 DOI: 10.1021/Ja072532M |
0.361 |
|
| 2007 |
Ma L, Cui Q. Activation mechanism of a signaling protein at atomic resolution from advanced computations. Journal of the American Chemical Society. 129: 10261-8. PMID 17655236 DOI: 10.1021/Ja073059F |
0.484 |
|
| 2007 |
Cai ZL, Lopez P, Reimers JR, Cui Q, Elstner M. Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules. The Journal of Physical Chemistry. A. 111: 5743-50. PMID 17555305 DOI: 10.1021/Jp071701M |
0.349 |
|
| 2007 |
Riccardi D, Cui Q. pK a analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "multiscale" QM/MM simulations and mechanistic implications Journal of Physical Chemistry A. 111: 5703-5711. PMID 17506534 DOI: 10.1021/Jp070699W |
0.633 |
|
| 2007 |
Yang Y, Cui Q. Interactions between phosphate and water in solution: a natural bond orbital based analysis in a QM/MM framework. The Journal of Physical Chemistry. B. 111: 3999-4002. PMID 17391023 DOI: 10.1021/Jp070706G |
0.377 |
|
| 2007 |
Xu D, Guo H, Cui Q. Antibiotic binding to dizinc beta-lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies. The Journal of Physical Chemistry. A. 111: 5630-6. PMID 17388313 DOI: 10.1021/Jp068746S |
0.359 |
|
| 2007 |
Yu H, Ma L, Yang Y, Cui Q. Mechanochemical coupling in the myosin motor domain. II. Analysis of critical residues. Plos Computational Biology. 3: e23. PMID 17305418 DOI: 10.1371/Journal.Pcbi.0030023 |
0.577 |
|
| 2007 |
Kondrashov DA, Van Wynsberghe AW, Bannen RM, Cui Q, Phillips GN. Protein structural variation in computational models and crystallographic data. Structure (London, England : 1993). 15: 169-77. PMID 17292835 DOI: 10.1016/J.Str.2006.12.006 |
0.716 |
|
| 2007 |
Yu H, Ma L, Yang Y, Cui Q. Mechanochemical coupling in the myosin motor domain. I. Insights from equilibrium active-site simulations. Plos Computational Biology. 3: e21. PMID 17291159 DOI: 10.1371/Journal.Pcbi.0030021 |
0.567 |
|
| 2006 |
Riccardi D, König P, Prat-Resina X, Yu H, Elstner M, Frauenheim T, Cui Q. "Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. Journal of the American Chemical Society. 128: 16302-11. PMID 17165785 DOI: 10.1021/Ja065451J |
0.684 |
|
| 2006 |
Ma L, Cui Q. The temperature dependence of salt-protein association is sequence specific. Biochemistry. 45: 14466-72. PMID 17128985 DOI: 10.1021/Bi0613067 |
0.427 |
|
| 2006 |
Van Wynsberghe AW, Cui Q. Interpreting correlated motions using normal mode analysis. Structure (London, England : 1993). 14: 1647-53. PMID 17098190 DOI: 10.1016/J.Str.2006.09.003 |
0.692 |
|
| 2006 |
Formaneck MS, Cui Q. The use of a generalized born model for the analysis of protein conformational transitions: a comparative study with explicit solvent simulations for chemotaxis Y protein (CheY). Journal of Computational Chemistry. 27: 1923-43. PMID 17019722 DOI: 10.1002/Jcc.20489 |
0.807 |
|
| 2006 |
Kondrashov DA, Cui Q, Phillips GN. Optimization and evaluation of a coarse-grained model of protein motion using x-ray crystal data. Biophysical Journal. 91: 2760-7. PMID 16891367 DOI: 10.1529/Biophysj.106.085894 |
0.322 |
|
| 2006 |
Formaneck MS, Ma L, Cui Q. Effects of temperature and salt concentration on the structural stability of human lymphotactin: insights from molecular simulations. Journal of the American Chemical Society. 128: 9506-17. PMID 16848488 DOI: 10.1021/Ja061620O |
0.782 |
|
| 2006 |
Tang Y, Cao G, Chen X, Yoo J, Yethiraj A, Cui Q. A finite element framework for studying the mechanical response of macromolecules: application to the gating of the mechanosensitive channel MscL. Biophysical Journal. 91: 1248-63. PMID 16731564 DOI: 10.1529/Biophysj.106.085985 |
0.664 |
|
| 2006 |
Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, König P, Li G, Xu D, Guo H, Elstner M, Cui Q. Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. The Journal of Physical Chemistry. B. 110: 6458-69. PMID 16570942 DOI: 10.1021/Jp056361O |
0.757 |
|
| 2006 |
Formaneck MS, Ma L, Cui Q. Reconciling the "old" and "new" views of protein allostery: a molecular simulation study of chemotaxis Y protein (CheY). Proteins. 63: 846-67. PMID 16475196 DOI: 10.1002/Prot.20893 |
0.79 |
|
| 2006 |
König PH, Ghosh N, Hoffmann M, Elstner M, Tajkhorshid E, Frauenheim T, Cui Q. Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps. The Journal of Physical Chemistry. A. 110: 548-63. PMID 16405327 DOI: 10.1021/Jp052328Q |
0.607 |
|
| 2006 |
Cui Q. Theoretical and computational studies of vectorial processes in biomolecular systems Theoretical Chemistry Accounts. 116: 51-59. DOI: 10.1007/S00214-005-0022-Z |
0.31 |
|
| 2005 |
Riccardi D, Schaefer P, Cui Q. PK a calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols Journal of Physical Chemistry B. 109: 17715-17733. PMID 16853267 DOI: 10.1021/Jp0517192 |
0.666 |
|
| 2005 |
König PH, Hoffmann M, Frauenheim T, Cui Q. A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method. Journal of Physical Chemistry B. 109: 9082-9095. PMID 16852081 DOI: 10.1021/Jp0442347 |
0.374 |
|
| 2005 |
Range K, Riccardi D, Cui Q, Elstner M, York DM. Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer. Physical Chemistry Chemical Physics : Pccp. 7: 3070-9. PMID 16186912 DOI: 10.1039/B504941E |
0.715 |
|
| 2005 |
Van Wynsberghe AW, Cui Q. Comparison of mode analyses at different resolutions applied to nucleic acid systems. Biophysical Journal. 89: 2939-49. PMID 16100266 DOI: 10.1529/Biophysj.105.065664 |
0.712 |
|
| 2005 |
Schaefer P, Riccardi D, Cui Q. Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules. The Journal of Chemical Physics. 123: 014905. PMID 16035867 DOI: 10.1063/1.1940047 |
0.629 |
|
| 2005 |
Li G, Cui Q. Direct determination of reaction paths and stationary points on potential of mean force surfaces. Journal of Molecular Graphics & Modelling. 24: 82-93. PMID 16005650 DOI: 10.1016/J.Jmgm.2005.06.001 |
0.334 |
|
| 2005 |
Casey CP, Johnson JB, Singer SW, Cui Q. Hydrogen elimination from a hydroxycyclopentadienyl ruthenium(II) hydride: study of hydrogen activation in a ligand-metal bifunctional hydrogenation catalyst. Journal of the American Chemical Society. 127: 3100-9. PMID 15740149 DOI: 10.1021/Ja043460R |
0.313 |
|
| 2004 |
Riccardi D, Li G, Cui Q. Importance of van der Waals Interactions in QM/MM Simulations. The Journal of Physical Chemistry. B. 108: 6467-78. PMID 18950136 DOI: 10.1021/Jp037992Q |
0.628 |
|
| 2004 |
Xu D, Wei Y, Wu J, Dunaway-Mariano D, Guo H, Cui Q, Gao J. QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics. Journal of the American Chemical Society. 126: 13649-58. PMID 15493922 DOI: 10.1021/Ja0460211 |
0.569 |
|
| 2004 |
Van Wynsberghe A, Li G, Cui Q. Normal-mode analysis suggests protein flexibility modulation throughout RNA polymerase's functional cycle. Biochemistry. 43: 13083-96. PMID 15476402 DOI: 10.1021/Bi049738+ |
0.71 |
|
| 2004 |
Cui Q, Li G, Ma J, Karplus M. A normal mode analysis of structural plasticity in the biomolecular motor F(1)-ATPase. Journal of Molecular Biology. 340: 345-72. PMID 15201057 DOI: 10.1016/J.Jmb.2004.04.044 |
0.527 |
|
| 2004 |
Xu D, Guo H, Gao J, Cui Q. A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase. Chemical Communications (Cambridge, England). 892-3. PMID 15045116 DOI: 10.1039/B401159G |
0.528 |
|
| 2004 |
Li G, Cui Q. Analysis of functional motions in Brownian molecular machines with an efficient block normal mode approach: myosin-II and Ca2+ -ATPase. Biophysical Journal. 86: 743-63. PMID 14747312 DOI: 10.1016/S0006-3495(04)74152-1 |
0.333 |
|
| 2004 |
Li G, Cui Q. Mechanochemical coupling in myosin: A theoretical analysis with molecular dynamics and combined QM/MM reaction path calculations Journal of Physical Chemistry B. 108: 3342-3357. DOI: 10.1021/Jp0371783 |
0.397 |
|
| 2003 |
Li G, Cui Q. What is so special about Arg 55 in the catalysis of cyclophilin A? insights from hybrid QM/MM simulations. Journal of the American Chemical Society. 125: 15028-38. PMID 14653737 DOI: 10.1021/Ja0367851 |
0.4 |
|
| 2003 |
Cui Q, Karplus M. Catalysis and specificity in enzymes: a study of triosephosphate isomerase and comparison with methyl glyoxal synthase. Advances in Protein Chemistry. 66: 315-72. PMID 14631822 DOI: 10.1016/S0065-3233(03)66008-0 |
0.55 |
|
| 2003 |
Guo H, Cui Q, Lipscomb WN, Karplus M. Understanding the role of active-site residues in chorismate mutase catalysis from molecular-dynamics simulations. Angewandte Chemie (International Ed. in English). 42: 1508-11. PMID 12698486 DOI: 10.1002/Anie.200219878 |
0.633 |
|
| 2003 |
Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis. Journal of Computational Chemistry. 24: 565-81. PMID 12632471 DOI: 10.1002/Jcc.10201 |
0.592 |
|
| 2003 |
Yang W, Gao YQ, Cui Q, Ma J, Karplus M. The missing link between thermodynamics and structure in F1-ATPase. Proceedings of the National Academy of Sciences of the United States of America. 100: 874-9. PMID 12552084 DOI: 10.1073/Pnas.0337432100 |
0.587 |
|
| 2003 |
Li G, Zhang X, Cui Q. Free energy perturbation calculations with combined QM/MM potentials complications, simplifications, and applications to redox potential calculations Journal of Physical Chemistry B. 107: 8643-8653. DOI: 10.1021/Jp034286G |
0.363 |
|
| 2003 |
Cui Q, Karplus M. Is a "proton wire" concerted or stepwise? A model study of proton transfer in carbonic anhydrase Journal of Physical Chemistry B. 107: 1071-1078. DOI: 10.1021/Jp021931V |
0.593 |
|
| 2002 |
Zhang X, Harrison DH, Cui Q. Functional specificities of methylglyoxal synthase and triosephosphate isomerase: a combined QM/MM analysis. Journal of the American Chemical Society. 124: 14871-8. PMID 12475328 DOI: 10.1021/Ja027063X |
0.332 |
|
| 2002 |
Li G, Cui Q. A coarse-grained normal mode approach for macromolecules: an efficient implementation and application to Ca(2+)-ATPase. Biophysical Journal. 83: 2457-74. PMID 12414680 DOI: 10.1016/S0006-3495(02)75257-0 |
0.33 |
|
| 2002 |
Ma J, Flynn TC, Cui Q, Leslie AG, Walker JE, Karplus M. A dynamic analysis of the rotation mechanism for conformational change in F(1)-ATPase. Structure (London, England : 1993). 10: 921-31. PMID 12121647 DOI: 10.1016/S0969-2126(02)00789-X |
0.546 |
|
| 2002 |
Cui Q, Karplus M. Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants. Journal of the American Chemical Society. 124: 3093-124. PMID 11902900 DOI: 10.1021/Ja0118439 |
0.6 |
|
| 2002 |
FORMANECK MS, LI G, ZHANG X, CUI Q. CALCULATING ACCURATE REDOX POTENTIALS IN ENZYMES WITH A COMBINED QM/MM FREE ENERGY PERTURBATION APPROACH Journal of Theoretical and Computational Chemistry. 1: 53-67. DOI: 10.1142/S0219633602000075 |
0.801 |
|
| 2002 |
Cui Q, Guo H, Karplus M. Combining ab initio and density functional theories with semiempirical methods Journal of Chemical Physics. 117: 5617-5631. DOI: 10.1063/1.1501134 |
0.66 |
|
| 2002 |
Cui Q. Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine Journal of Chemical Physics. 117: 4720-4728. DOI: 10.1063/1.1499481 |
0.359 |
|
| 2002 |
Cui Q, Karplus M. Promoting modes and demoting modes in enzyme-catalyzed proton transfer reactions: A study of models and realistic systems Journal of Physical Chemistry B. 106: 7927-7947. DOI: 10.1021/Jp0205057 |
0.567 |
|
| 2002 |
Cui Q, Elstner M, Karplus M. A theoretical analysis of the proton and hydride transfer in liver alcohol dehydrogenase (LADH) Journal of Physical Chemistry B. 106: 2721-2740. DOI: 10.1021/Jp013012V |
0.569 |
|
| 2001 |
Guo H, Cui Q, Lipscomb WN, Karplus M. Substrate conformational transitions in the active site of chorismate mutase: their role in the catalytic mechanism. Proceedings of the National Academy of Sciences of the United States of America. 98: 9032-7. PMID 11481470 DOI: 10.1073/Pnas.141230998 |
0.652 |
|
| 2001 |
Cui Q, Karplus M. Triosephosphate isomerase: a theoretical comparison of alternative pathways. Journal of the American Chemical Society. 123: 2284-90. PMID 11456876 DOI: 10.1021/Ja002886C |
0.586 |
|
| 2001 |
Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M. A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method The Journal of Physical Chemistry B. 105: 569-585. DOI: 10.1021/Jp0029109 |
0.588 |
|
| 2000 |
Cui Q, Karplus M. Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations The Journal of Chemical Physics. 112: 1133-1149. DOI: 10.1063/1.480658 |
0.6 |
|
| 2000 |
Cui Q, Karplus M. Molecular Properties from Combined QM/MM Methods. 2. Chemical Shifts in Large Molecules The Journal of Physical Chemistry B. 104: 3721-3743. DOI: 10.1021/Jp994154G |
0.585 |
|
| 1999 |
Kaledin AL, Cui Q, Heaven MC, Morokuma K. Ab initio theoretical studies on photodissociation of HNCO upon S1(1A″)←S0(1A′) excitation: The role of internal conversion and intersystem crossing The Journal of Chemical Physics. 111: 5004-5016. DOI: 10.1063/1.479758 |
0.706 |
|
| 1999 |
Cui Q, Morokuma K, Bowman JM, Klippenstein SJ. The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application The Journal of Chemical Physics. 110: 9469-9482. DOI: 10.1063/1.478949 |
0.557 |
|
| 1998 |
Cui Q, Liu Z, Morokuma K. Theoretical study on the mechanism of CH4+C2H2+ reaction: Mode-enhancement effect The Journal of Chemical Physics. 109: 56-62. DOI: 10.1063/1.476539 |
0.604 |
|
| 1998 |
Cui Q, Morokuma K. Ab initio studies on the electronic excited states and photodissociation of O3 anion The Journal of Chemical Physics. 108: 7684-7694. DOI: 10.1063/1.476322 |
0.549 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Molecular orbital study of H2 and CH4 activation on small metal clusters. I. Pt, Pd, Pt2, and Pd2 The Journal of Chemical Physics. 108: 8418-8428. DOI: 10.1063/1.476269 |
0.539 |
|
| 1998 |
Cui Q, Morokuma K. Ab initio study on the mechanism of C2H2++NH3 reaction: Efficient charge transfer and proton transfer processes competing with stable complex formation The Journal of Chemical Physics. 108: 4021-4030. DOI: 10.1063/1.476230 |
0.544 |
|
| 1998 |
Kaledin AL, Heaven MC, Lawrence WG, Cui Q, Stevens JE, Morokuma K. Ab initio molecular-orbital study of the trichlorine radical, Cl3 The Journal of Chemical Physics. 108: 2771-2783. DOI: 10.1063/1.475668 |
0.707 |
|
| 1998 |
Stevens JE, Cui Q, Morokuma K. An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of O(3P)+C2H5I The Journal of Chemical Physics. 108: 1544-1551. DOI: 10.1063/1.475525 |
0.552 |
|
| 1998 |
Stevens JE, Cui Q, Morokuma K. An ab initio study of the dissociation of HNCO in the S1 electronic state The Journal of Chemical Physics. 108: 1452-1458. DOI: 10.1063/1.475517 |
0.544 |
|
| 1998 |
Cui Q, Morokuma K. Ab initio molecular orbital studies on the structure, energies, and photodissociation of the electronic excited states of C2H The Journal of Chemical Physics. 108: 626-636. DOI: 10.1063/1.475424 |
0.54 |
|
| 1998 |
Morokuma K, Cui Q, Liu Z. Potential-energy surfaces and their dynamic implications Faraday Discussions. 110: 71-89. DOI: 10.1039/A801186I |
0.632 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Density Functional Study on the Mechanism of Palladium(0)-Catalyzed Thioboration Reaction of Alkynes. Differences between Pd(0) and Pt(0) Catalysts and between Thioboration and Diboration Organometallics. 17: 1383-1392. DOI: 10.1021/Om970834Z |
0.534 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Why Do Pt(PR3)2Complexes Catalyze the Alkyne Diboration Reaction, but Their Palladium Analogues Do Not? A Density Functional Study Organometallics. 17: 742-751. DOI: 10.1021/Om970277G |
0.526 |
|
| 1998 |
Cui Q, Musaev DG, Morokuma K. Molecular Orbital Study of H2and CH4Activation on Small Metal Clusters. 2. Pd3and Pt3 The Journal of Physical Chemistry A. 102: 6373-6384. DOI: 10.1021/Jp982273A |
0.505 |
|
| 1997 |
Cui Q, Morokuma K. Ab initio study of nonadiabatic interactions in the photodissociation of ketene The Journal of Chemical Physics. 107: 4951-4959. DOI: 10.1063/1.474890 |
0.549 |
|
| 1997 |
Cui Q, Musaev DG, Morokuma K. Molecular Orbital Study of the Mechanism of Platinum(0)-Catalyzed Alkene and Alkyne Diboration Reactions Organometallics. 16: 1355-1364. DOI: 10.1021/Om960860H |
0.54 |
|
| 1996 |
Liu R, Cui Q, Dunn KM, Morokuma K. Ab initio molecular orbital study of the mechanism of photodissociation of trans‐azomethane The Journal of Chemical Physics. 105: 2333-2345. DOI: 10.1063/1.472101 |
0.579 |
|
| 1996 |
Cui Q, Musaev DG, Svensson M, Morokuma K. Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4and to the Mechanism of Reaction Cu + CH2N2 The Journal of Physical Chemistry. 100: 10936-10944. DOI: 10.1021/Jp960554H |
0.535 |
|
| 1995 |
Cui Q, Musaev DG, Svensson M, Sieber S, Morokuma K. N2 Cleavage by Three-Coordinate Group 6 Complexes. W(III) Complexes Would Be Better Than Mo(III) Complexes Journal of the American Chemical Society. 117: 12366-12367. DOI: 10.1021/Ja00154A052 |
0.489 |
|
| Show low-probability matches. |
