recent publications
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academic article
- Han, W. G., Liu, T. Q., Lovell, T., Noodleman, L. Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods Inorganic Chemistry 2006 45:8533-8542 DOI:10.1021/ic060566+ PMID:17029364
- Han, W. G., Liu, T. Q., Lovell, T., Noodleman, L. DFT calculations of 57Fe Mossbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: applications to methane monooxygenase and ribonucleotide reductase Journal of Computational Chemistry 2006 27:1292-1306 DOI:10.1002/jcc.20402 PMID:16786546
- Han, W. G., Liu, T. Q., Lovell, T., Noodleman, L. Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X Journal of Inorganic Biochemistry 2006 100:771-779 DOI:10.1016/j.jinorgbio.2006.01.032 PMID:16504298
- Han, W. G., Liu, T. Q., Lovell, T., Noodleman, L. Active site structure of class I ribonucleotide reductase intermediate X: a density functional theory analysis of structure, energetics, and spectroscopy Journal of the American Chemical Society 2005 127:15778-15790 DOI:10.1021/ja050904q PMID:16277521
- Himo, F., Lovell, T., Hilgraf, R., Rostovtsev, V. V., Noodleman, L., Sharpless, K. B., Fokin, V. V. Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates Journal of the American Chemical Society 2005 127:210-216 DOI:10.1021/ja0471525 PMID:15631470
- Dickerson, T. J., Lovell, T., Meijler, M. M., Noodleman, L., Janda, K. D. Nornicotine aqueous aldol reactions: synthetic and theoretical investigations into the origins of catalysis Journal of Organic Chemistry 2004 69:6603-6609 DOI:10.1021/jo048894j PMID:15387581
- Noodleman, L., Lovell, T., Han, W. G., Li, J., Himo, F. Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems Chemical Reviews 2004 104:459-508 DOI:10.1021/cr020625a PMID:14871132
- Han, W. G., Lovell, T., Liu, T. Q., Noodleman, L. Density functional study of a mu-1,1-carboxylate bridged Fe(III)-O-Fe(IV) model complex. 2. Comparison with ribonucleotide reductase intermediate X Inorganic Chemistry 2004 43:613-621 DOI:10.1021/ic0206443 PMID:14731023
- Liu, T. Q., Lovell, T., Han, W. G., Noodleman, L. DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase Inorganic Chemistry 2003 42:5244-5251 DOI:10.1021/ic020640y PMID:12924895
- Torres, R. A., Himo, F., Bruice, T. C., Noodleman, L., Lovell, T. Theoretical examination of Mg(2+)-mediated hydrolysis of a phosphodiester linkage as proposed for the hammerhead ribozyme Journal of the American Chemical Society 2003 125:9861-9867 DOI:10.1021/ja021451h PMID:12904054
- Lovell, T., Liu, T. Q., Case, D. A., Noodleman, L. Structural, spectroscopic, and redox consequences of central ligand in the FeMoco of nitrogenase: a density functional theoretical study Journal of the American Chemical Society 2003 125:8377-8383 DOI:10.1021/ja0301572 PMID:12837110
- Cheng, R. J., Chen, P. Y., Lovell, T., Liu, T. Q., Noodleman, L., Case, D. A. 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 functional calculation and NMR spectroscopy Journal of the American Chemical Society 2003 125:6774-6783 DOI:10.1021/ja021344n PMID:12769588
- Lovell, T., Himo, F., Han, W. G., Noodleman, L. Density functional methods applied to metalloenzymes Coordination Chemistry Reviews 2003 238:211-232 DOI:10.1016/s0010-8545(02)00331-4
- Torres, R. A., Lovell, T., Noodleman, L., Case, D. A. Density functional and reduction potential calculations of Fe4S4 clusters Journal of the American Chemical Society 2003 125:1923-1936 DOI:10.1021/ja0211104 PMID:12580620
- Han, W. G., Lovell, T., Liu, T. Q., Noodleman, L. A density functional evaluation of an Fe(III)-Fe(IV) model diiron cluster: comparisons with ribonucleotide reductase intermediate X Inorganic Chemistry 2003 42:2751-2758 DOI:10.1021/ic020465l PMID:12691585
- Lovell, T., Torres, R. A., Han, W. G., Liu, T. Q., Case, D. A., Noodleman, L. Metal substitution in the active site of nitrogenase MFe7S9 (M = Mo(4+), V(3+), Fe(3+)) Inorganic Chemistry 2002 41:5744-5753 DOI:10.1021/ic020474u PMID:12401079
- Lovell, T., Li, J., Noodleman, L. Density functional and electrostatics study of oxidized and reduced ribonucleotide reductase: comparisons with methane monooxygenase Journal of Biological Inorganic Chemistry 2002 7:799-809 DOI:10.1007/s00775-002-358-y PMID:12203016
- Lovell, T., Li, J., Case, D. A., Noodleman, L. FeMo cofactor of nitrogenase: energetics and local interactions in the protein environment Journal of Biological Inorganic Chemistry 2002 7:735-749 DOI:10.1007/s00775-002-0348-0 PMID:12203010
- Lovell, T., Han, W. G., Liu, T. Q., Noodleman, L. A structural model for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional and electrostatics calculations Journal of the American Chemical Society 2002 124:5890-5894 DOI:10.1021/ja0121282 PMID:12010064
- Lovell, T., Li, J., Case, D. A., Noodleman, L. Binding modes for the first coupled electron and proton addition to FeMoco of nitrogenase Journal of the American Chemical Society 2002 124:4546-4547 DOI:10.1021/ja012311v PMID:11971686
- Noodleman, L., Lovell, T., Liu, T. Q., Himo, F., Torres, R. A. Insights into properties and energetics of iron-sulfur proteins from simple clusters to nitrogenase Current Opinion in Chemical Biology 2002 6:259-273 DOI:10.1016/s1367-5931(02)00309-5 PMID:12039013
- Han, W. G., Lovell, T., Liu, T. Q., Noodleman, L. Density functional studies of the ground- and excited-state potential-energy curves of stilbene cis-trans isomerization ChemPhysChem 2002 3:167-178 DOI:10.1002/1439-7641(20020215)3:2<167::aid-cphc167>3.0.co;2-g PMID:12503124
- Han, W. G., Lovell, T., Noodleman, L. Coupled redox potentials in manganese and iron superoxide dismutases from reaction kinetics and density functional/electrostatics calculations Inorganic Chemistry 2002 41:205-218 DOI:10.1021/ic010355z PMID:11800609
- Lovell, T., Li, J., Liu, T. Q., Case, D. A., Noodleman, L. FeMo cofactor of nitrogenase: a density functional study of states M(N), M(OX), M(R), and M(I) Journal of the American Chemical Society 2001 123:12392-12410 DOI:10.1021/ja011860y PMID:11734043
- Lovell, T., Li, J., Noodleman, L. Density functional studies of oxidized and reduced methane monooxygenase. Optimized geometries and exchange coupling of active site clusters Inorganic Chemistry 2001 40:5251-5266 DOI:10.1021/ic010115j PMID:11559090
- Lovell, T., Li, J., Noodleman, L. Energetics of oxidized and reduced methane monooxygenase active site clusters in the protein environment Inorganic Chemistry 2001 40:5267-5278 DOI:10.1021/ic010116b PMID:11559091