recent publications

• academic article

  • 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. 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. 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
  • 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
  • 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. 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
  • 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., 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
  • 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
  • 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
  • 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., 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
  • 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., 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
  • 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
  • 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
  • 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
  • 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 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
  • 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