Han, W. G.

Publications

recent publications

academic article
- 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
- 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., 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 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
- 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
- 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. 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
- 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. 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
- 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., 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. 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
- 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
- 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
- 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., 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., 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
- 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., 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
- 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