Search Results - "Csizmadia, Imre G."

Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH) by Reizer, Edina, Csizmadia, Imre G, Palotás, Árpád B, Viskolcz, Béla, Fiser, Béla

“…The formation of polycyclic aromatic hydrocarbons (PAHs) is a strong global concern due to their harmful effects. To help the reduction of their emissions, a…”
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Amide Activation in Ground and Excited States by Kovács, Ervin, Rózsa, Balázs, Csomos, Attila, Csizmadia, Imre G, Mucsi, Zoltán

“…Not all amide bonds are created equally. The purpose of the present paper is the reinterpretation of the amide group by means of two concepts: amidicity and…”
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Glutathione--hydroxyl radical interaction: a theoretical study on radical recognition process by Fiser, Béla, Jójárt, Balázs, Csizmadia, Imre G, Viskolcz, Béla

“…Non-reactive, comparative (2 × 1.2 μs) molecular dynamics simulations were carried out to characterize the interactions between glutathione (GSH, host…”
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Density Functional Theory Investigation of the Alkyl–Alkyl Negishi Cross‐Coupling Reaction Catalyzed by N‐Heterocyclic Carbene (NHC)–Pd Complexes by Chass, Gregory A., O'Brien, Christopher J., Hadei, Niloufar, Kantchev, Eric Assen B., Mu, Wei‐Hua, Fang, De‐Cai, Hopkinson, Alan C., Csizmadia, Imre G., Organ, Michael G.

“…Why bigger is better: A “steric wall” created by the N‐(2,6‐diisopropylphenyl) substituent on the bulky NHC ligand IPr…”
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Amidicity Change as a Significant Driving Force and Thermodynamic Selection Rule of Transamidation Reactions. A Synergy between Experiment and Theory by Mucsi, Zoltán, Chass, Gregory A, Csizmadia, Imre G

“…Although essential in medicinal and industrial chemistry, transamidation reactions are still poorly understood mechanistically and in particular in terms of…”
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Antioxidant Potential of Glutathione: A Theoretical Study by Fiser, Béla, Szőri, Milán, Jójárt, Balázs, Izsák, Róbert, Csizmadia, Imre G, Viskolcz, Béla

“…All possible X–H (where X can be C, N, O or S) bond dissociation energies (BDEs) of glutathione (γ-l-glutamyl-l-cysteinyl-glycine, GSH) and its fragments have…”
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A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force by Mucsi, Zoltán, Tsai, Alex, Szori, Milan, Chass, Gregory A, Viskolcz, Béla, Csizmadia, Imre G

“…The amide bond may be considered as one of the most important chemical building blocks, playing an important role not only in living organisms but in organic…”
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Theoretical Design, Synthesis, and In Vitro Neurobiological Applications of a Highly Efficient Two-Photon Caged GABA Validated on an Epileptic Case by Chiovini, Balázs, Pálfi, Dénes, Majoros, Myrtill, Juhász, Gábor, Szalay, Gergely, Katona, Gergely, Szőri, Milán, Frigyesi, Orsolya, Lukácsné Haveland, Csilla, Szabó, Gábor, Erdélyi, Ferenc, Máté, Zoltán, Szadai, Zoltán, Madarász, Miklós, Dékány, Miklós, Csizmadia, Imre G, Kovács, Ervin, Rózsa, Balázs, Mucsi, Zoltán

“…In this paper, we present an additional, new cage-GABA compound, called…”
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Nonenzymatic Pathway of PUFA Oxidation. A First-Principles Study of the Reactions of OH Radical with 1,4-Pentadiene and Arachidonic Acid by Szori, Milan, Csizmadia, Imre G, Viskolcz, Bela

“…The oxidation of polyunsaturated hydrocarbons by ·OH radical can play an important role in lipid oxidation of polyunsaturated fatty acids (PUFA) such as…”
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Climate change indicates that a balanced environment is a historic requirement by Kovács-Kószó, Eszter, Kosztolányi, József, Setiadi, David, Csizmadia, Imre G.

“…Both the gas phase and solid phase environmental pollution produce double problems. The first is to reduce the current pollutants and the second is to stop…”
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Synthesis and spectroscopic characterization of novel GFP chromophore analogues based on aminoimidazolone derivatives by Jancsó, Attila, Kovács, Ervin, Cseri, Levente, Rózsa, Balázs J., Galbács, Gábor, Csizmadia, Imre G., Mucsi, Zoltán

“…In order to improve the fluorescence properties of the green fluorescent protein chromophore, p‑HOBDI…”
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Sugars in space: a quantum chemical study on the barrierless formation of dihydroxyacetone in the interstellar medium by Kong, Aristo, Guljas, Andrea, Csizmadia, Imre G, Fournier, René, Fiser, Béla, Rágyanszki, Anita

“…Among many theories on the life’s origins, the regions between star systems in a galaxy are hypothesized to provide prebiotic material on Earth. Simple sugars,…”
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Radical Formation Initiates Solvent-Dependent Unfolding and β‑sheet Formation in a Model Helical Peptide by Owen, Michael C, Strodel, Birgit, Csizmadia, Imre G, Viskolcz, Béla

“…We examined the effects of Cα-centered radical formation on the stability of a model helical peptide, N-Ac-KK­(AL)10KK-NH2. Three, 100 ns molecular dynamics…”
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Catalyzed-like water enhanced mechanism of CO2 conversion to methanol by Hadjadj, Rachid, Csizmadia, Imre G., Mizsey, Peter, Viskolcz, Béla, Fiser, Béla

“…Converting carbon dioxide to fine chemicals such as methanol using electrolytic hydrogen could be an efficient way of renewable energy storage. The conversion…”
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Protein Stability and Unfolding Following Glycine Radical Formation by Owen, Michael C, Csizmadia, Imre G, Viskolcz, Béla, Strodel, Birgit

“…Glycine (Gly) residues are particularly susceptible to hydrogen abstraction; which results in the formation of the capto-dative stabilized C -centered Gly…”
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Conformation-Dependent •OH/H2O2 Hydrogen Abstraction Reaction Cycles of Gly and Ala Residues: A Comparative Theoretical Study by Owen, Michael C, Szőri, Milán, Csizmadia, Imre G, Viskolcz, Bela

“…To determine if •OH can initiate the unfolding of an amino acid residue, the elementary reaction coordinates of H abstraction by •OH different conformations…”
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Allylic H-Abstraction Mechanism:  The Potential Energy Surface of the Reaction of Propene with OH Radical by Szori, Milan, Fittschen, Christa, Csizmadia, Imre G, Viskolcz, Bela

“…The allylic H-atom abstraction reaction plays a more dominant role, especially at lower temperature, than addition reactions in the case of the CH2CH−CH3 +…”
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A Quantitative Scale for the Degree of Aromaticity and Antiaromaticity: A Comparison of Theoretical and Experimental Enthalpies of Hydrogenation by Mucsi, Zoltán, Viskolcz, Béla, Csizmadia, Imre G

“…Chemical structures and transition states are often influenced by aromatic stabilization or antiaromatic destabilizing effects, which are not easy to…”
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In Silico Study of Full-Length Amyloid β 1−42 Tri- and Penta-Oligomers in Solution by Masman, Marcelo F, Eisel, Ulrich L. M, Csizmadia, Imre G, Penke, Botond, Enriz, Ricardo D, Marrink, Siewert Jan, Luiten, Paul G. M

“…Amyloid oligomers are considered to play causal roles in the pathogenesis of amyloid-related degenerative diseases including Alzheimer’s disease. Using MD…”
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Glutathione as a Prebiotic Answer to α‑Peptide Based Life by Fiser, Béla, Jójárt, Balázs, Szőri, Milán, Lendvay, György, Csizmadia, Imre G, Viskolcz, Béla

“…The energetics of peptide bond formation is an important factor not only in the design of chemical peptide synthesis, but it also has a role in protein…”
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