Search Results - "Smurnyy, Yegor D"

NMR Structures of Apo L. casei Dihydrofolate Reductase and Its Complexes with Trimethoprim and NADPH: Contributions to Positive Cooperative Binding from Ligand-Induced Refolding, Conformational Changes, and Interligand Hydrophobic Interactions by Feeney, James, Birdsall, Berry, Kovalevskaya, Nadezhda V, Smurnyy, Yegor. D, Navarro Peran, Emna M, Polshakov, Vladimir I

“…In order to examine the origins of the large positive cooperativity (ΔG 0 coop = −2.9 kcal mol−1) of trimethoprim (TMP) binding to a bacterial dihydrofolate…”
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Toward More Reliable 13C and 1H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches by Smurnyy, Yegor D, Blinov, Kirill A, Churanova, Tatiana S, Elyashberg, Mikhail E, Williams, Antony J

“…The efficacy of neural network (NN) and partial least-squares (PLS) methods is compared for the prediction of NMR chemical shifts for both 1H and 13C nuclei…”
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Exceptionally Facile CO Addition to a Saturated Ruthenium Complex by Bibal, Christine, Smurnyy, Yegor D, Pink, Maren, Caulton, Kenneth G

“…Synthesis and characterization of Cp*Ru[η3-HC(PPh2NPh)2], 1, reveals it to have a “piano stool” structure with the ligand bound to Ru(II) via two N and the…”
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Development of a fast and accurate method of 13C NMR chemical shift prediction by Blinov, Kirill A., Smurnyy, Yegor D., Churanova, Tatiana S., Elyashberg, Mikhail E., Williams, Antony J.

“…In this article we describe a fast and accurate method of 13C NMR chemical shift prediction. The high speed of chemical shift calculation described is achieved…”
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Solution structure of human dihydrofolate reductase in its complex with trimethoprim and NADPH by Kovalevskaya, Nadezhda V, Smurnyy, Yegor D, Polshakov, Vladimir I, Birdsall, Berry, Bradbury, Alan F, Frenkiel, Tom, Feeney, James

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Multifunctional behavior by a Bis-(phosphinimino)methanide ligand: eta 2- vs eta 3-coordination vs Bronsted basicity by Bibal, Christine, Pink, Maren, Smurnyy, Yegor D, Tomaszewski, John, Caulton, Kenneth G

“…The reaction of [(Cymene)RuCl2]2 with the chelate LiHC(PPh2NPh)2 occurs to remove both chloride ligands, to furnish a cationic Ru(II) complex with the…”
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Multifunctional Behavior by a Bis-(phosphinimino)methanide Ligand:  η2- vs η3-coordination vs Bronsted Basicity by Bibal, Christine, Pink, Maren, Smurnyy, Yegor D, Tomaszewski, John, Caulton, Kenneth G

“…The reaction of [(Cymene)RuCl2]2 with the chelate LiHC(PPh2NPh)2 occurs to remove both chloride ligands, to furnish a cationic Ru(II) complex with the…”
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Mechanism of alkyne conversion to carbyne by 14- or 16-electron Os(H)2ClL2X (L=PiPr3; X=OTf or B(C6H3(CF3)2)4) by Lee, Joo-Ho, Pink, Maren, Smurnyy, Yegor D., Caulton, Kenneth G.

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Toward More Reliable 13 C and 1 H Chemical Shift Prediction:  A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches by Smurnyy, Yegor D., Blinov, Kirill A., Churanova, Tatiana S., Elyashberg, Mikhail E., Williams, Antony J.

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Toward More Reliable ^sup 13^C and ^sup 1^H Chemical Shift Prediction: A Systematic Comparison of Neural-Network and Least-Squares Regression Based Approaches by Smurnyy, Yegor D, Blinov, Kirill A, Churanova, Tatiana S, Elyashberg, Mikhail E, Williams, Antony J

“…The efficacy of neural network (NN) and partial least-squares (PLS) methods is compared for the prediction of NMR chemical shifts for both ... and ... nuclei…”
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Mechanism of alkyne conversion to carbyne by 14- or 16-electron Os(H) 2ClL 2X (L = P i Pr 3; X = OTf or B(C 6H 3(CF 3) 2) 4) by Lee, Joo-Ho, Pink, Maren, Smurnyy, Yegor D., Caulton, Kenneth G.

“…The mechanism of conversion of terminal alkynes RC CH to coordinated carbyne Os CCH 2R by Os(H) 2ClXL 2 (L = P i Pr 3) has been studied for X = OTf and BAr F 4…”
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Computer-aided determination of relative stereochemistry and 3D models of complex organic molecules from 2D NMR spectra by Smurnyy, Yegor D., Elyashberg, Michail E., Blinov, Kirill A., Lefebvre, Brent A., Martin, Gary E., Williams, Antony J.

“…A method for elucidation of the relative stereoconfiguration of natural product molecular structures and their 3D models based on NOE data and the application…”
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Exceptionally facile CO addition to a saturated ruthenium complex by BIBAL, Christine, SMURNYY, Yegor D, PINK, Maren, CAULTON, Kenneth G

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Macrocyclic binuclear copper(II) and nickel(II) complexes: the key role of central ions in hydrogen peroxide electrocatalysis by Roznyatovskaya, Nataliya V., Tsirlina, Galina A., Roznyatovskii, Vladimir V., Mitiaev, Alexander S., Smurnyy, Yegor D.

“…The electrochemistry of the macrocyclic dicopper(II) and dinickel(II) complexes [M 2L]Cl 2, where L is the [2+2] condensation product of 1,3-diaminopropane and…”
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