BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology von Gilson, Michael K, Liu, Tiqing, Baitaluk, Michael, Nicola, George, Hwang, Linda, Chong, Jenny

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Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase:  A Density Functional Theoretical Study von Lovell, Timothy, Liu, Tiqing, Case, David A, Noodleman, L

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Short range photoinduced electron transfer in proteins: QM-MM simulations of tryptophan and flavin fluorescence quenching in proteins von Callis, Patrik R., Liu, Tiqing

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Active Site Structure of Class I Ribonucleotide Reductase Intermediate X:  A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy von Han, Wen-Ge, Liu, Tiqing, Lovell, Timothy, Noodleman, Louis

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Ionization Potentials of Fluoroindoles and the Origin of Nonexponential Tryptophan Fluorescence Decay in Proteins von Liu, Tiqing, Callis, Patrik R, Hesp, Ben H, de Groot, Mattijs, Buma, Wybren Jan, Broos, Jaap

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities von Liu, Tiqing, Lin, Yuhmei, Wen, Xin, Jorissen, Robert N, Gilson, Michael K

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Symmetry and Bonding in Metalloporphyrins. A Modern Implementation for the Bonding Analyses of Five- and Six-Coordinate High-Spin Iron(III)−Porphyrin Complexes through Density Func... von Cheng, Ru-Jen, Chen, Ping-Yu, Lovell, Timothy, Liu, Tiqing, Noodleman, Louis, Case, David A

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A Structural Model for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional and Electrostatics Calculations von Lovell, Timothy, Han, Wen-Ge, Liu, Tiqing, Noodleman, Louis

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A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes von Han, Wen-Ge, Liu, Tiqing, Himo, Fahmi, Toutchkine, Alexei, Bashford, Donald, Hahn, Klaus M., Noodleman, Louis

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DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes:  Applications to Methane Monooxygenase and Ribonucleotide Reductase von Liu, Tiqing, Lovell, Timothy, Han, Wen-Ge, Noodleman, Louis

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Public Domain Databases for Medicinal Chemistry von Nicola, George, Liu, Tiqing, Gilson, Michael K

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Density Functional Studies of the Ground- and Excited-State Potential-Energy Curves of Stilbene cis-trans Isomerization von Han, Wen-Ge, Lovell, Timothy, Liu, Tiqing, Noodleman, Louis

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities von Liu, Tiqing, Lin, Yuhmei, Wen, Xin, Jorissen, Robert N, Gilson, Michael K

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Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes von Liu, Tiqing, Han, Wen-Ge, Himo, Fahmi, Ullmann, G. Matthias, Bashford, Donald, Toutchkine, Alexei, Hahn, Klaus M, Noodleman, Louis

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Density Functional Study of the Mechanism of a Tyrosine Phosphatase:  I. Intermediate Formation von Asthagiri, Dilipkumar, Dillet, Valerie, Liu, Tiqing, Noodleman, Louis, Van Etten, Robert L, Bashford, Donald

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On the Role of the Conserved Aspartate in the Hydrolysis of the Phosphocysteine Intermediate of the Low Molecular Weight Tyrosine Phosphatase von Asthagiri, D, Liu, Tiqing, Noodleman, Louis, Van Etten, Robert L, Bashford, Donald

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BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data von Liu, Tiqing, Hwang, Linda, Burley, Stephen K, Nitsche, Carmen I, Southan, Christopher, Walters, W Patrick, Gilson, Michael K

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Quantitative Prediction of Fluorescence Quantum Yields for Tryptophan in Proteins von Callis, Patrik R, Liu, Tiqing

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DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide re... von Han, Wen-Ge, Liu, Tiqing, Lovell, Timothy, Noodleman, Louis

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Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition von Blachly, Patrick G, Sandala, Gregory M, Giammona, Debra Ann, Liu, Tiqing, Bashford, Donald, McCammon, J. Andrew, Noodleman, Louis

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