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Generation and characterization of functional phosphoserine-incorporated neuronal nitric oxide synthase holoenzyme.

Zheng H, He J, Li J, Yang J, Kirk ML, Roman LJ, Feng C.

J Biol Inorg Chem. 2018 Oct 12. doi: 10.1007/s00775-018-1621-1. [Epub ahead of print]


Ground State Nuclear Magnetic Resonance Chemical Shifts Predict Charge-Separated Excited State Lifetimes.

Yang J, Kersi DK, Richers CP, Giles LJ, Dangi R, Stein BW, Feng C, Tichnell CR, Shultz DA, Kirk ML.

Inorg Chem. 2018 Nov 5;57(21):13470-13476. doi: 10.1021/acs.inorgchem.8b02087. Epub 2018 Oct 9.


Vibrational Control of Covalency Effects Related to the Active Sites of Molybdenum Enzymes.

Stein BW, Yang J, Mtei R, Wiebelhaus NJ, Kersi DK, LePluart J, Lichtenberger DL, Enemark JH, Kirk ML.

J Am Chem Soc. 2018 Nov 7;140(44):14777-14788. doi: 10.1021/jacs.8b08254. Epub 2018 Oct 25.


Implications of Pyran Cyclization and Pterin Conformation on Oxidized Forms of the Molybdenum Cofactor.

Gisewhite DR, Yang J, Williams BR, Esmail A, Stein B, Kirk ML, Burgmayer SJN.

J Am Chem Soc. 2018 Oct 10;140(40):12808-12818. doi: 10.1021/jacs.8b05777. Epub 2018 Oct 2.


The functional principle of eukaryotic molybdenum insertases.

Krausze J, Hercher TW, Zwerschke D, Kirk ML, Blankenfeldt W, Mendel RR, Kruse T.

Biochem J. 2018 May 24;475(10):1739-1753. doi: 10.1042/BCJ20170935.


Excited State Magnetic Exchange Interactions Enable Large Spin Polarization Effects.

Stein BW, Tichnell CR, Chen J, Shultz DA, Kirk ML.

J Am Chem Soc. 2018 Feb 14;140(6):2221-2228. doi: 10.1021/jacs.7b11397. Epub 2018 Feb 5.


Heterospin biradicals provide insight into molecular conductance and rectification.

Kirk ML, Shultz DA, Zhang J, Dangi R, Ingersol L, Yang J, Finney NS, Sommer RD, Wojtas L.

Chem Sci. 2017 Aug 1;8(8):5408-5415. doi: 10.1039/c7sc00073a. Epub 2017 Jun 1.


Designed metalloenediyne warheads damage DNA and outpace DNA polymerase.

Kirk ML.

Proc Natl Acad Sci U S A. 2017 Sep 5;114(36):9497-9499. doi: 10.1073/pnas.1712545114. Epub 2017 Aug 29. No abstract available.


Xanthine oxidase-product complexes probe the importance of substrate/product orientation along the reaction coordinate.

Yang J, Dong C, Kirk ML.

Dalton Trans. 2017 Oct 10;46(39):13242-13250. doi: 10.1039/c7dt01728f.


Vibrational Probes of Molybdenum Cofactor-Protein Interactions in Xanthine Dehydrogenase.

Dong C, Yang J, Reschke S, Leimkühler S, Kirk ML.

Inorg Chem. 2017 Jun 19;56(12):6830-6837. doi: 10.1021/acs.inorgchem.7b00028. Epub 2017 Jun 7.


Influence of Radical Bridges on Electron Spin Coupling.

Steenbock T, Shultz DA, Kirk ML, Herrmann C.

J Phys Chem A. 2017 Jan 12;121(1):216-225. doi: 10.1021/acs.jpca.6b07270. Epub 2016 Dec 20.


Toward improved target conformity for two spot scanning proton therapy delivery systems using dynamic collimation.

Moignier A, Gelover E, Smith BR, Wang D, Flynn RT, Kirk ML, Lin L, Solberg TD, Lin A, Hyer DE.

Med Phys. 2016 Mar;43(3):1421-7. doi: 10.1118/1.4942375.


A Model for the Active-Site Formation Process in DMSO Reductase Family Molybdenum Enzymes Involving Oxido-Alcoholato and Oxido-Thiolato Molybdenum(VI) Core Structures.

Sugimoto H, Sato M, Asano K, Suzuki T, Mieda K, Ogura T, Matsumoto T, Giles LJ, Pokhrel A, Kirk ML, Itoh S.

Inorg Chem. 2016 Feb 15;55(4):1542-50. doi: 10.1021/acs.inorgchem.5b02395. Epub 2016 Jan 27.


Large Ligand Folding Distortion in an Oxomolybdenum Donor-Acceptor Complex.

Yang J, Mogesa B, Basu P, Kirk ML.

Inorg Chem. 2016 Jan 19;55(2):785-93. doi: 10.1021/acs.inorgchem.5b02252. Epub 2015 Dec 21.


Determining the Conformational Landscape of σ and π Coupling Using para-Phenylene and "Aviram-Ratner" Bridges.

Stasiw DE, Zhang J, Wang G, Dangi R, Stein BW, Shultz DA, Kirk ML, Wojtas L, Sommer RD.

J Am Chem Soc. 2015 Jul 29;137(29):9222-5. doi: 10.1021/jacs.5b04629. Epub 2015 Jul 15.


Oxyl and hydroxyl radical transfer in mitochondrial amidoxime reducing component-catalyzed nitrite reduction.

Yang J, Giles LJ, Ruppelt C, Mendel RR, Bittner F, Kirk ML.

J Am Chem Soc. 2015 Apr 29;137(16):5276-9. doi: 10.1021/jacs.5b01112. Epub 2015 Apr 21.


Pencil-beam scanning proton therapy for anal cancer: a dosimetric comparison with intensity-modulated radiotherapy.

Ojerholm E, Kirk ML, Thompson RF, Zhai H, Metz JM, Both S, Ben-Josef E, Plastaras JP.

Acta Oncol. 2015;54(8):1209-17. doi: 10.3109/0284186X.2014.1002570. Epub 2015 Mar 3.


Water-soluble Fe(II)-H2O complex with a weak O-H bond transfers a hydrogen atom via an observable monomeric Fe(III)-OH.

Brines LM, Coggins MK, Poon PC, Toledo S, Kaminsky W, Kirk ML, Kovacs JA.

J Am Chem Soc. 2015 Feb 18;137(6):2253-64. doi: 10.1021/ja5068405. Epub 2015 Feb 3.


Electronic structure contributions to reactivity in xanthine oxidase family enzymes.

Stein BW, Kirk ML.

J Biol Inorg Chem. 2015 Mar;20(2):183-94. doi: 10.1007/s00775-014-1212-8. Epub 2014 Nov 26. Review.


Comparison of prostate proton treatment planning technique, interfraction robustness, and analysis of single-field treatment feasibility.

Kirk ML, Tang S, Zhai H, Vapiwala N, Deville C, James P, Bekelman JE, Christodouleas JP, Tochner Z, Both S.

Pract Radiat Oncol. 2015 Mar-Apr;5(2):99-105. doi: 10.1016/j.prro.2014.05.008. Epub 2014 Jul 11.


Molybdenum site structure of MOSC family proteins.

Giles LJ, Ruppelt C, Yang J, Mendel RR, Bittner F, Kirk ML.

Inorg Chem. 2014 Sep 15;53(18):9460-2. doi: 10.1021/ic5015863. Epub 2014 Aug 28.


EPR, ENDOR, and electronic structure studies of the Jahn-Teller distortion in an Fe(V) nitride.

Cutsail GE 3rd, Stein BW, Subedi D, Smith JM, Kirk ML, Hoffman BM.

J Am Chem Soc. 2014 Sep 3;136(35):12323-36. doi: 10.1021/ja505403j. Epub 2014 Aug 19.


Pyranopterin dithiolene distortions relevant to electron transfer in xanthine oxidase/dehydrogenase.

Dong C, Yang J, Leimkühler S, Kirk ML.

Inorg Chem. 2014 Jul 21;53(14):7077-9. doi: 10.1021/ic500873y. Epub 2014 Jun 30.


Molecular spintronics: a web themed issue.

Shultz DA, Kirk ML.

Chem Commun (Camb). 2014 Jul 18;50(56):7401-2. doi: 10.1039/c4cc90186j. No abstract available.


Ligand control of donor-acceptor excited-state lifetimes.

Yang J, Kersi DK, Giles LJ, Stein BW, Feng C, Tichnell CR, Shultz DA, Kirk ML.

Inorg Chem. 2014 May 19;53(10):4791-3. doi: 10.1021/ic500217y. Epub 2014 Apr 28.


Magnetic circular dichroism and electronic structure of [Re2X4(PMe3)4]+ (X = Cl, Br).

Habel-Rodriguez D, Poineau F, Johnstone EV, Czerwinski KR, Sattelberger AP, Kirk ML.

Inorg Chem. 2014 Feb 3;53(3):1260-2. doi: 10.1021/ic4028139. Epub 2014 Jan 17.


Orbital contributions to CO oxidation in Mo-Cu carbon monoxide dehydrogenase.

Stein BW, Kirk ML.

Chem Commun (Camb). 2014 Feb 4;50(9):1104-6. doi: 10.1039/c3cc47705c.


Superexchange contributions to distance dependence of electron transfer/transport: exchange and electronic coupling in oligo(para-phenylene)- and oligo(2,5-thiophene)-bridged donor-bridge-acceptor biradical complexes.

Kirk ML, Shultz DA, Stasiw DE, Lewis GF, Wang G, Brannen CL, Sommer RD, Boyle PD.

J Am Chem Soc. 2013 Nov 13;135(45):17144-54. doi: 10.1021/ja4081887. Epub 2013 Nov 4. Erratum in: J Am Chem Soc. 2014 Mar 12;136(10):4089.


(13)C and (63,65)Cu ENDOR studies of CO dehydrogenase from Oligotropha carboxidovorans. Experimental evidence in support of a copper-carbonyl intermediate.

Shanmugam M, Wilcoxen J, Habel-Rodriguez D, Cutsail GE 3rd, Kirk ML, Hoffman BM, Hille R.

J Am Chem Soc. 2013 Nov 27;135(47):17775-82. doi: 10.1021/ja406136f. Epub 2013 Nov 19.


Electronic and exchange coupling in a cross-conjugated D-B-A biradical: mechanistic implications for quantum interference effects.

Kirk ML, Shultz DA, Stasiw DE, Habel-Rodriguez D, Stein B, Boyle PD.

J Am Chem Soc. 2013 Oct 2;135(39):14713-25. doi: 10.1021/ja405354x. Epub 2013 Sep 23. Erratum in: J Am Chem Soc. 2014 Mar 12;136(10):4090.


Oxo-carboxylato-molybdenum(VI) complexes possessing dithiolene ligands related to the active site of type II DMSOR family molybdoenzymes.

Sugimoto H, Sato M, Giles LJ, Asano K, Suzuki T, Kirk ML, Itoh S.

Dalton Trans. 2013 Dec 7;42(45):15927-30. doi: 10.1039/c3dt51485d. Epub 2013 Sep 13.


Correlating C-H bond cleavage with molybdenum reduction in xanthine oxidase.

Kirk ML, Berhane A.

Chem Biodivers. 2012 Sep;9(9):1756-60. doi: 10.1002/cbdv.201200073.


Pyranopterin conformation defines the function of molybdenum and tungsten enzymes.

Rothery RA, Stein B, Solomonson M, Kirk ML, Weiner JH.

Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14773-8. doi: 10.1073/pnas.1200671109. Epub 2012 Aug 27.


Processing pathway dependence of amorphous silica nanoparticle toxicity: colloidal vs pyrolytic.

Zhang H, Dunphy DR, Jiang X, Meng H, Sun B, Tarn D, Xue M, Wang X, Lin S, Ji Z, Li R, Garcia FL, Yang J, Kirk ML, Xia T, Zink JI, Nel A, Brinker CJ.

J Am Chem Soc. 2012 Sep 26;134(38):15790-804. Epub 2012 Sep 17.



Anderson TM, Neiwert WA, Kirk ML, Piccoli PM, Schultz AJ, Koetzle TF, Musaev DG, Morokuma K, Cao R, Hill CL.

Science. 2012 Jul 20;337(6092):290. doi: 10.1126/science.337.6092.290-a. No abstract available.


Revisiting the polyoxometalate-based late-transition-metal-oxo complexes: the "oxo wall" stands.

O'Halloran KP, Zhao C, Ando NS, Schultz AJ, Koetzle TF, Piccoli PM, Hedman B, Hodgson KO, Bobyr E, Kirk ML, Knottenbelt S, Depperman EC, Stein B, Anderson TM, Cao R, Geletii YV, Hardcastle KI, Musaev DG, Neiwert WA, Fang X, Morokuma K, Wu S, Kögerler P, Hill CL.

Inorg Chem. 2012 Jul 2;51(13):7025-31. doi: 10.1021/ic2008914. Epub 2012 Jun 13.


Spectroscopic studies of bridge contributions to electronic coupling in a donor-bridge-acceptor biradical system.

Kirk ML, Shultz DA, Depperman EC, Habel-Rodriguez D, Schmidt RD.

J Am Chem Soc. 2012 May 9;134(18):7812-9. doi: 10.1021/ja300233a. Epub 2012 May 1.


A Valence Bond Description of Dizwitterionic Dithiolene Character in an Oxomolybdenum-bis(dithione).

Mtei RP, Perera E, Mogesa B, Stein B, Basu P, Kirk ML.

Eur J Inorg Chem. 2011 Dec;2011(36):5467-5470.


Comparison of secondary neutron dose in proton therapy resulting from the use of a tungsten alloy MLC or a brass collimator system.

Diffenderfer ES, Ainsley CG, Kirk ML, McDonough JE, Maughan RL.

Med Phys. 2011 Nov;38(11):6248-56. doi: 10.1118/1.3656025.


Single molecule magnet behavior of a pentanuclear Mn-based metallacrown complex: solid state and solution magnetic studies.

Zaleski CM, Tricard S, Depperman EC, Wernsdorfer W, Mallah T, Kirk ML, Pecoraro VL.

Inorg Chem. 2011 Nov 21;50(22):11348-52. doi: 10.1021/ic2008792. Epub 2011 Oct 21.


Study of molybdenum(4+) quinoxalyldithiolenes as models for the noninnocent pyranopterin in the molybdenum cofactor.

Matz KG, Mtei RP, Rothstein R, Kirk ML, Burgmayer SJ.

Inorg Chem. 2011 Oct 17;50(20):9804-15. doi: 10.1021/ic200783a. Epub 2011 Sep 6.


Mutation in the flavin mononucleotide domain modulates magnetic circular dichroism spectra of the iNOS ferric cyano complex in a substrate-specific manner.

Sempombe J, Galinato MG, Elmore BO, Fan W, Guillemette JG, Lehnert N, Kirk ML, Feng C.

Inorg Chem. 2011 Aug 1;50(15):6859-61. doi: 10.1021/ic200952c. Epub 2011 Jun 30.


Spectroscopic and electronic structure studies of a dimethyl sulfoxide reductase catalytic intermediate: implications for electron- and atom-transfer reactivity.

Mtei RP, Lyashenko G, Stein B, Rubie N, Hille R, Kirk ML.

J Am Chem Soc. 2011 Jun 29;133(25):9762-74. doi: 10.1021/ja109178q. Epub 2011 Jun 7.


Chalcogenidobis(ene-1,2-dithiolate)molybdenum(IV) complexes (chalcogenide E = O, S, Se): probing Mo≡E and ene-1,2-dithiolate substituent effects on geometric and electronic structure.

Sugimoto H, Tano H, Suyama K, Kobayashi T, Miyake H, Itoh S, Mtei RP, Kirk ML.

Dalton Trans. 2011 Feb 7;40(5):1119-31. doi: 10.1039/c0dt00871k. Epub 2010 Dec 16.


Hyperfine interaction, spin polarization, and spin delocalization as probes of donor-bridge-acceptor interactions in exchange-coupled biradicals.

Kirk ML, Shultz DA, Habel-Rodriguez D, Schmidt RD, Sullivan U.

J Phys Chem B. 2010 Nov 18;114(45):14712-6. doi: 10.1021/jp102955j. Epub 2010 Jun 16.


Monooxomolybdenum(VI) complexes possessing olefinic dithiolene ligands: probing Mo-S covalency contributions to electron transfer in dimethyl sulfoxide reductase family molybdoenzymes.

Sugimoto H, Tatemoto S, Suyama K, Miyake H, Mtei RP, Itoh S, Kirk ML.

Inorg Chem. 2010 Jun 21;49(12):5368-70. doi: 10.1021/ic100825x.


Noninnocent dithiolene ligands: a new oxomolybdenum complex possessing a donor-acceptor dithiolene ligand.

Matz KG, Mtei RP, Leung B, Burgmayer SJ, Kirk ML.

J Am Chem Soc. 2010 Jun 16;132(23):7830-1. doi: 10.1021/ja100220x.


Ferromagnetic nanoscale electron correlation promoted by organic spin-dependent delocalization.

Kirk ML, Shultz DA, Schmidt RD, Habel-Rodriguez D, Lee H, Lee J.

J Am Chem Soc. 2009 Dec 30;131(51):18304-13. doi: 10.1021/ja904648r.


Spectroscopic characterization of YedY: the role of sulfur coordination in a Mo(V) sulfite oxidase family enzyme form.

Yang J, Rothery R, Sempombe J, Weiner JH, Kirk ML.

J Am Chem Soc. 2009 Nov 4;131(43):15612-4. doi: 10.1021/ja903087k.

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