Search Results - "Tuzun, Nurcan S"

A Quantum Mechanical Study on the Propagation Kinetics of N-methylacrylamide: Comparison With N,N-Dimethylacrylamide in Free Radical Polymerization by Kayik, Gulru, Tuzun, Nurcan S

“…In this study propagation kinetics of free radical polymerization of N‐methylacrylamide (NMAAm) is studied with density functional theory calculations. The…”
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Spirodiporphyrins-As Binuclear Metal Complexes by Vogel, Emanuel, Michels, Martin, Zander, Lars, Lex, Johann, Tuzun, Nurcan S., Houk, Kendall N.

“…Figures of eight correlate with corrolates: The surprising formation of the spirodicorrole dinickel complex 1, the first spirodiporphyrin as a metal complex,…”
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A DFT Study on the Binuclear CuAAC Reaction: Mechanism in Light of New Experiments by Özkılıç, Yılmaz, Tüzün, Nurcan Ş

“…In this DFT study, the mechanism of the copper­(I)-catalyzed azide–alkyne cycloaddition (CuAAC) reaction is revisited in light of recent experimental findings…”
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Computational Survey of Recent Experimental Developments in the Hydroxylation Mechanism of Kynurenine 3‑Monooxygenase by Özkılıç, Yılmaz, Tüzün, Nurcan Ş

“…Recently, two new mechanistic proposals for the kynurenine 3-monooxygenase (KMO) catalyzed hydroxylation reaction of l-Kynurenine (l-Kyn) have been proposed…”
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Mechanistic Study on [3+2] Cycloaddition and Cyclopropanation Reactions of 1,3-Dioxepine Derivatives in the Presence of Copper(I) Catalyst by Özen, Cihan, Konuklar, F. Aylin S, Tu̅zu̅n, Nurcan S

“…The density functional theory method at the B3LYP/6-31G(d) level of theory is used to determine the mechanism of [3+2] cycloaddition and cyclopropanation…”
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Mechanism of Kynurenine 3‑Monooxygenase-Catalyzed Hydroxylation Reaction: A Quantum Cluster Approach by Özkılıç, Yılmaz, Tüzün, Nurcan Ş

“…The mechanism of the hydroxylation reaction between l-Kyn and model flavin adenine dinucleotide (FAD)-hydroperoxide was investigated via density functional…”
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Reaction mechanism of ruthenium-catalyzed azide–alkyne cycloaddition reaction: A DFT study by Boz, Esra, Tüzün, Nurcan Ş.

“…The ruthenium catalyzed reaction of alkynes with azides (RuAAC) have enabled a facile route to obtain substituted triazoles, in contrast to thermal 1,3-dipolar…”
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Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular fingerprint-based virtual screening protocols and structure-based pharmacophore development by Kayık, Gülru, Tüzün, Nurcan Ş., Durdagi, Serdar

“…The essential biological function of phosphodiesterase (PDE) type enzymes is to regulate the cytoplasmic levels of intracellular second messengers,…”
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Computational investigation of the control of the thermodynamics and microkinetics of the reductive amination reaction by solvent coordination and a co-catalyst by Boz, Esra, Tüzün, Nurcan Ş, Stein, Matthias

“…Amines are among the most important and frequently used chemical compounds due to their biological activity and a wide range of applications in industry…”
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A Quantum Mechanical Approach to The Mechanism of Asymmetric Synthesis of Chiral Amine by Imine Reductase from Stackebrandtia Nassauensis by Kopar, Merve, Tuzun, Nurcan S

“…The asymmetric synthesis of tetrahydroisoquinolines (THIQs) has gained importance in recent years due to their significant potential in drug development…”
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Structural investigation of vesnarinone at the pore domains of open and open-inactivated states of hERG1 K+ channel by Kayık, Gülru, Tüzün, Nurcan Ş., Durdagi, Serdar

“…[Display omitted] •Dynamics of vesnarinone at the central cavities of hERG1 K+ channel models were investigated.•Mainly, molecular docking outcomes were…”
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A Theoretical Study On Rh(I) Catalyzed Enantioselective Conjugate Addition Reactions of Fluoroalkylated Olefins by Boz, Esra, Haşlak, Z. Pınar, Tüzün, Nurcan Ş, Konuklar, F. Aylin Sungur

“…In this study, quantum mechanical calculations have been performed to elucidate the mechanism and enantioselectivity in rhodium-catalyzed 1,4-conjugate…”
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In silico design of novel hERG-neutral sildenafil-like PDE5 inhibitors by Kayık, Gülru, Tüzün, Nurcan Ş., Durdagi, Serdar

“…Cyclic nucleotide phosphodiesterase enzymes (PDEs) have functions in regulating the levels of intracellular second messengers, 3′, 5′-cyclic adenosine…”
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Stereoselective propagation in free radical polymerization of acrylamides: A DFT study by Kayık, Gülru, Tüzün, Nurcan Ş.

“…•Stereoselective propagation of acylamides is modeled in radical polymerization.•Temperature and solvent effect is shown on stereoselective…”
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The mechanism of copper-catalyzed azide–alkyne cycloaddition reaction: A quantum mechanical investigation by Ozen, Cihan, Tüzün, Nurcan Ş

“…The mechanism of copper catalyzed azide–alkyne cycloaddition reaction has been investigated in detail by the DFT calculations at the B3LYP/6-311+G(d,p) level…”
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A DFT Study on the Mechanism of Cyclopropanation via Cu(acac)2-Catalyzed Diazo Ester Decomposition by Özen, Cihan, Tüzün, Nurcan Ş

“…The mechanism of the copper(I)-catalyzed olefin cyclopropanation reaction with dimethyl diazomalonate has been extensively investigated using the DFT method at…”
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In silico methods predict new blood-brain barrier permeable structure for the inhibition of kynurenine 3-monooxygenase by Özkılıç, Yılmaz, Tüzün, Nurcan Ş

“…Kynurenine 3-monooxygenase (KMO) regulates the levels of bioactive substances in the kynurenine pathway of tryptophan catabolism and its activity is tied to so…”
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A DFT study on the mechanism of Rh-catalyzed competitive 1,2- versus 1,3-acyloxy migration followed by [5+1] and [4+1] cycloadditions of 1,4-enynes with CO by Coskun, Dilek, Tüzün, Nurcan Ş.

“…The mechanisms of the [RhCl(CO)2]2-catalyzed intramolecular cycloadditions of 3-acyloxy-1,4-enynes (ACEs) by CO with concominant acyloxy (OAc) migrations have…”
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Modeling the cyclopolymerization of diallyl ether and methyl α-[(allyloxy)methyl]acrylate by Tüzün, Nurcan Ş., Aviyente, Viktorya

“…The free‐radical cyclopolymerization of diallyl ether (1) and methyl α‐(allyloxymethyl)acrylate (2) has been modeled with the B3LYP/6‐31G* methodology, by…”
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Furan and Thiophene Based Cycloheterophane Esters and Thioesters: Synthesis, Antimicrobial Activities, and DFT Calculations by Özcan, Hafize, Deliorman, Anıl, Zaim, Ömer, Tüzün, Nurcan Ş.

“…Four novel macrocyclic compounds with furan and thiophene were synthesized, characterized by IR, 1H NMR, 13C NMR, and Q‐TOF spectral data. Antimicrobial…”
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