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Han, W. G.

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    • Bhave, D. P., Han, W. G., Pazicni, S., Penner-Hahn, J. E., Carrol, K. S., Noodleman, L. Geometric and electrostatic study of the [4Fe-4S] cluster of adenosine-5'-phosphosulfate reductase from broken symmetry density functional calculations and extended X-ray absorption fine structure spectroscopy Inorganic Chemistry  2011 50:6610-6625  DOI:10.1021/ic200446c  PMID:21678934  PMCID:PMC3134165
    • Han, W. G., Noodleman, L. DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductase Inorganic Chemistry  2011 50:2302-2320  DOI:10.1021/ic1020127  PMID:21322584  PMCID:PMC3059405
    • Han, W. G., Sandala, G. M., Giammona, D. A., Bashford, D., Noodleman, L. Mossbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics study Dalton Transactions  2011 40:11164-11175  DOI:10.1039/c1dt10950b  PMID:21837345  PMCID:PMC3604995
    • Han, W. G., Giammona, D. A., Bashford, D., Noodleman, L. Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states Inorganic Chemistry  2010 49:7266-7281  DOI:10.1021/ic902051t  PMID:20604534  PMCID:PMC2919573
    • Han, W. G., Noodleman, L. Quantum cluster size and solvent polarity effects on the geometries and Mossbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study Theoretical Chemistry Accounts  2010 125:305-317  DOI:10.1007/s00214-009-0566-4  PMID:20445806  PMCID:PMC2863024
    • Han, W. G., Noodleman, L. DFT calculations of comparative energetics and ENDOR/Mossbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X Dalton Transactions  2009 6045-6057  DOI:10.1039/b903847g  PMID:19623405  PMCID:PMC2746754
    • Han, W. G., Noodleman, L. Structural model studies for the peroxo intermediate P and the reaction pathway from P -> Q of methane monooxygenase using broken-symmetry density functional calculations Inorganic Chemistry  2008 47:2975-2986  DOI:10.1021/ic701194b  PMID:18366153
    • Han, W. G., Noodleman, L. Structural model studies for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional calculations Inorganica Chimica Acta  2008 361:973-986  DOI:10.1016/j.ica.2007.06.007  PMID:19262682  PMCID:PMC2391136
    • Toutchkine, A., Han, W. G., Ullmann, M., Liu, T. Q., Bashford, D., Noodleman, L., Hahn, K. M. Experimental and DFT studies: novel structural modifications greatly enhance the solvent sensitivity of live cell imaging dyes Journal of Physical Chemistry A  2007 111:10849-10860  DOI:10.1021/jp073197r  PMID:17918807  PMCID:PMC3742023
    • 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
    • Noodleman, L., Han, W. G. Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways Journal of Biological Inorganic Chemistry  2006 11:674-694  DOI:10.1007/s00775-006-0136-3  PMID:16830148
    • 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
    • Liu, T. Q., Han, W. G., Himo, F., Ullmann, G. M., Bashford, D., Toutchkine, A., Hahn, K. M., Noodleman, L. Density functional vertical self-consistent reaction field theory for solvatochromism studies of solvent-sensitive dyes Journal of Physical Chemistry A  2004 108:3545-3555  DOI:10.1021/jp031062p
    • 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
    • Han, W. G., Liu, T. Q., Himo, F., Toutchkine, A., Bashford, D., Hahn, K. M., Noodleman, L. A theoretical study of the UV/visible absorption and emission solvatochromic properties of solvent-sensitive dyes ChemPhysChem  2003 4:1084-1094  DOI:10.1002/cphc.200300801  PMID:14596006
    • 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
    • Salsbury, F. R., Han, W. G., Noodleman, L., Brooks, C. L. Temperature-dependent behavior of protein-chromophore interactions: a theoretical study of a blue fluorescent antibody ChemPhysChem  2003 4:848-855  DOI:10.1002/cphc.200300694  PMID:12961983
    • 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
    • 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., 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
    • 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
    • Huang, H. H., Han, W. G., Noodleman, L., Grynszpan, F. Multiple reactive immunization towards the hydrolysis of organophosphorus nerve agents: hapten design and synthesis Bioorganic & Medicinal Chemistry  2001 9:3185-3195  DOI:10.1016/s0968-0896(01)00231-0  PMID:11711294

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