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Items: 32


Phospholipid-Based Prodrugs for Colon-Targeted Drug Delivery: Experimental Study and In-Silico Simulations.

Markovic M, Dahan A, Keinan S, Kurnikov I, Aponick A, Zimmermann EM, Ben-Shabat S.

Pharmaceutics. 2019 Apr 16;11(4). pii: E186. doi: 10.3390/pharmaceutics11040186.


On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations.

Pereyaslavets L, Kurnikov I, Kamath G, Butin O, Illarionov A, Leontyev I, Olevanov M, Levitt M, Kornberg RD, Fain B.

Proc Natl Acad Sci U S A. 2018 Sep 4;115(36):8878-8882. doi: 10.1073/pnas.1806064115. Epub 2018 Aug 20. Erratum in: Proc Natl Acad Sci U S A. 2018 Sep 17;:.


Insights into the Desaturation of Cyclopeptin and its C3 Epimer Catalyzed by a non-Heme Iron Enzyme: Structural Characterization and Mechanism Elucidation.

Liao HJ, Li J, Huang JL, Davidson M, Kurnikov I, Lin TS, Lee JL, Kurnikova M, Guo Y, Chan NL, Chang WC.

Angew Chem Int Ed Engl. 2018 Feb 12;57(7):1831-1835. doi: 10.1002/anie.201710567. Epub 2018 Jan 16.


Crystal Structure of Cleaved Serp-1, a Myxomavirus-Derived Immune Modulating Serpin: Structural Design of Serpin Reactive Center Loop Peptides with Improved Therapeutic Function.

Mahon BP, Ambadapadi S, Yaron JR, Lomelino CL, Pinard MA, Keinan S, Kurnikov I, Macaulay C, Zhang L, Reeves W, McFadden G, Tibbetts S, McKenna R, Lucas AR.

Biochemistry. 2018 Feb 20;57(7):1096-1107. doi: 10.1021/acs.biochem.7b01171. Epub 2018 Feb 6.


Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease.

Dahan A, Markovic M, Keinan S, Kurnikov I, Aponick A, Zimmermann EM, Ben-Shabat S.

J Comput Aided Mol Des. 2017 Nov;31(11):1021-1028. doi: 10.1007/s10822-017-0079-5. Epub 2017 Nov 3.


Prediction of cyclohexane-water distribution coefficient for SAMPL5 drug-like compounds with the QMPFF3 and ARROW polarizable force fields.

Kamath G, Kurnikov I, Fain B, Leontyev I, Illarionov A, Butin O, Olevanov M, Pereyaslavets L.

J Comput Aided Mol Des. 2016 Nov;30(11):977-988. doi: 10.1007/s10822-016-9958-4. Epub 2016 Sep 1.


Phospholipid-Based Prodrugs for Drug Targeting in Inflammatory Bowel Disease: Computational Optimization and In-Vitro Correlation.

Dahan A, Ben-Shabat S, Cohen N, Keinan S, Kurnikov I, Aponick A, Zimmermann EM.

Curr Top Med Chem. 2016;16(23):2543-8.


Modeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange Process.

Kurnikov IV, Kurnikova M.

J Phys Chem B. 2015 Aug 13;119(32):10275-86. doi: 10.1021/acs.jpcb.5b01295. Epub 2015 Jul 31.


Donor/acceptor coupling shortcuts in electron transfer within ruthenium-modified derivatives of cytochrome b(562).

Prytkova TR, Shunaev VV, Glukhova OE, Kurnikov IV.

J Phys Chem B. 2015 Jan 29;119(4):1288-94. doi: 10.1021/jp5086894. Epub 2015 Jan 21.


A glance at the reactivity of osma(II)cycles [Os(C-N)x(bpy)3-x](m+) (x=0-3) Covering a 1.8 V potential range toward peroxidase through Monte Carlo Simulations ((-)C-N=o-2-phenylpyridinato, bpy=2,2'-bipyridine).

CerĂ³n-Camacho R, Le Lagadec R, Kurnikov IV, Ryabov AD.

J Inorg Biochem. 2014 May;134:20-4. doi: 10.1016/j.jinorgbio.2014.01.008. Epub 2014 Jan 22.


Control of cytochrome c redox reactivity through off-pathway modifications in the protein hydrogen-bonding network.

Gu J, Yang S, Rajic AJ, Kurnikov IV, Prytkova TR, Pletneva EV.

Chem Commun (Camb). 2014 May 25;50(40):5355-7. doi: 10.1039/c3cc47943a. Epub 2014 Jan 10.


pH-triggered conformational switching of the diphtheria toxin T-domain: the roles of N-terminal histidines.

Kurnikov IV, Kyrychenko A, Flores-Canales JC, Rodnin MV, Simakov N, Vargas-Uribe M, Posokhov YO, Kurnikova M, Ladokhin AS.

J Mol Biol. 2013 Aug 9;425(15):2752-64. doi: 10.1016/j.jmb.2013.04.030. Epub 2013 May 3.


Experimental and theoretical evidence for multiple Fe(IV) reactive intermediates in TAML-activator catalysis: rationalizing a counterintuitive reactivity order.

Kundu S, Annavajhala M, Kurnikov IV, Ryabov AD, Collins TJ.

Chemistry. 2012 Aug 13;18(33):10244-9. doi: 10.1002/chem.201201665. Epub 2012 Jul 24. No abstract available.


Electron tunneling through sensitizer wires bound to proteins.

Hartings MR, Kurnikov IV, Dunn AR, Winkler JR, Gray HB, Ratner MA.

Coord Chem Rev. 2010 Feb 1;254(3):248-253.


Kinetic and theoretical comprehension of diverse rate laws and reactivity gaps in Coriolus hirsutus laccase-catalyzed oxidation of acido and cyclometalated Ru(II) complexes.

Kurzeev SA, Vilesov AS, Fedorova TV, Stepanova EV, Koroleva OV, Bukh C, Bjerrum MJ, Kurnikov IV, Ryabov AD.

Biochemistry. 2009 Jun 2;48(21):4519-27. doi: 10.1021/bi8020058.


Cardiolipin deficiency leads to decreased cardiolipin peroxidation and increased resistance of cells to apoptosis.

Huang Z, Jiang J, Tyurin VA, Zhao Q, Mnuskin A, Ren J, Belikova NA, Feng W, Kurnikov IV, Kagan VE.

Free Radic Biol Med. 2008 Jun 1;44(11):1935-44. doi: 10.1016/j.freeradbiomed.2008.02.016. Epub 2008 Mar 13.


The hierarchy of structural transitions induced in cytochrome c by anionic phospholipids determines its peroxidase activation and selective peroxidation during apoptosis in cells.

Kapralov AA, Kurnikov IV, Vlasova II, Belikova NA, Tyurin VA, Basova LV, Zhao Q, Tyurina YY, Jiang J, Bayir H, Vladimirov YA, Kagan VE.

Biochemistry. 2007 Dec 11;46(49):14232-44. Epub 2007 Nov 16.


Cardiolipin switch in mitochondria: shutting off the reduction of cytochrome c and turning on the peroxidase activity.

Basova LV, Kurnikov IV, Wang L, Ritov VB, Belikova NA, Vlasova II, Pacheco AA, Winnica DE, Peterson J, Bayir H, Waldeck DH, Kagan VE.

Biochemistry. 2007 Mar 20;46(11):3423-34. Epub 2007 Feb 24.


Coupling coherence distinguishes structure sensitivity in protein electron transfer.

Prytkova TR, Kurnikov IV, Beratan DN.

Science. 2007 Feb 2;315(5812):622-5.


Structural requirements for optimized delivery, inhibition of oxidative stress, and antiapoptotic activity of targeted nitroxides.

Jiang J, Kurnikov I, Belikova NA, Xiao J, Zhao Q, Amoscato AA, Braslau R, Studer A, Fink MP, Greenberger JS, Wipf P, Kagan VE.

J Pharmacol Exp Ther. 2007 Mar;320(3):1050-60. Epub 2006 Dec 19.


Ab initio based calculations of electron-transfer rates in metalloproteins.

Prytkova TR, Kurnikov IV, Beratan DN.

J Phys Chem B. 2005 Feb 3;109(4):1618-25.


Apoptotic interactions of cytochrome c: redox flirting with anionic phospholipids within and outside of mitochondria.

Bayir H, Fadeel B, Palladino MJ, Witasp E, Kurnikov IV, Tyurina YY, Tyurin VA, Amoscato AA, Jiang J, Kochanek PM, DeKosky ST, Greenberger JS, Shvedova AA, Kagan VE.

Biochim Biophys Acta. 2006 May-Jun;1757(5-6):648-59. Epub 2006 Mar 31. Review.


Mechanisms of cardiolipin oxidation by cytochrome c: relevance to pro- and antiapoptotic functions of etoposide.

Tyurina YY, Kini V, Tyurin VA, Vlasova II, Jiang J, Kapralov AA, Belikova NA, Yalowich JC, Kurnikov IV, Kagan VE.

Mol Pharmacol. 2006 Aug;70(2):706-17. Epub 2006 May 11.


Peroxidase activity and structural transitions of cytochrome c bound to cardiolipin-containing membranes.

Belikova NA, Vladimirov YA, Osipov AN, Kapralov AA, Tyurin VA, Potapovich MV, Basova LV, Peterson J, Kurnikov IV, Kagan VE.

Biochemistry. 2006 Apr 18;45(15):4998-5009.


Nitric oxide inhibits peroxidase activity of cytochrome c.cardiolipin complex and blocks cardiolipin oxidation.

Vlasova II, Tyurin VA, Kapralov AA, Kurnikov IV, Osipov AN, Potapovich MV, Stoyanovsky DA, Kagan VE.

J Biol Chem. 2006 May 26;281(21):14554-62. Epub 2006 Mar 16.


Cytochrome c acts as a cardiolipin oxygenase required for release of proapoptotic factors.

Kagan VE, Tyurin VA, Jiang J, Tyurina YY, Ritov VB, Amoscato AA, Osipov AN, Belikova NA, Kapralov AA, Kini V, Vlasova II, Zhao Q, Zou M, Di P, Svistunenko DA, Kurnikov IV, Borisenko GG.

Nat Chem Biol. 2005 Sep;1(4):223-32. Epub 2005 Aug 14.


Differential influence of dynamic processes on forward and reverse electron transfer across a protein-protein interface.

Hoffman BM, Celis LM, Cull DA, Patel AD, Seifert JL, Wheeler KE, Wang J, Yao J, Kurnikov IV, Nocek JM.

Proc Natl Acad Sci U S A. 2005 Mar 8;102(10):3564-9. Epub 2005 Feb 28.


Donor-bridge-acceptor energetics determine the distance dependence of electron tunneling in DNA.

Lewis FD, Liu J, Weigel W, Rettig W, Kurnikov IV, Beratan DN.

Proc Natl Acad Sci U S A. 2002 Oct 1;99(20):12536-41. Epub 2002 Sep 12.


Dynamic docking and electron transfer between Zn-myoglobin and cytochrome b(5).

Liang ZX, Nocek JM, Huang K, Hayes RT, Kurnikov IV, Beratan DN, Hoffman BM.

J Am Chem Soc. 2002 Jun 19;124(24):6849-59.


Pathways, pathway tubes, pathway docking, and propagators in electron transfer proteins.

Curry WB, Grabe MD, Kurnikov IV, Skourtis SS, Beratan DN, Regan JJ, Aquino AJ, Beroza P, Onuchic JN.

J Bioenerg Biomembr. 1995 Jun;27(3):285-93. Review.


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