TY - JOUR AU - Prekob, Ádám AU - Hajdu, Viktória AU - Muránszky, Gábor AU - Fiser, Béla AU - Sycheva, Anna AU - Ferenczi, Tibor AU - Viskolcz, Béla AU - Vanyorek, László TI - Application of carbonized cellulose-based catalyst in nitrobenzene hydrogenation JF - MATERIALS TODAY CHEMISTRY J2 - MATER TODAY CHEM VL - 17 PY - 2020 PG - 6 SN - 2468-5194 DO - 10.1016/j.mtchem.2020.100337 UR - https://m2.mtmt.hu/api/publication/31389604 ID - 31389604 LA - English DB - MTMT ER - TY - GEN AU - Reizer, Edina AU - Csizmadia, Imre Gyula AU - Palotás, Árpád Bence AU - Viskolcz, Béla AU - Fiser, Béla TI - Computational study on the formation of Benzo(a)pyrene PY - 2018 UR - https://m2.mtmt.hu/api/publication/30678613 ID - 30678613 LA - English DB - MTMT ER - TY - GEN AU - Reizer, Edina AU - Csizmadia, Imre Gyula AU - Palotás, Árpád Bence AU - Viskolcz, Béla AU - Fiser, Béla TI - Computational Study on the formation of benzo(a)pyrene PY - 2018 UR - https://m2.mtmt.hu/api/publication/30636291 ID - 30636291 LA - English DB - MTMT ER - TY - CONF AU - Rózsa, Zsófia Borbála AU - Németh, Lukács AU - Jójárt, Balázs TI - A molecular dynamics study on the effects of 1,4-dioxane on model membranes T2 - 7th Visegrad Symposium on Structural Systems Biology: Program & Abstracts C1 - Nové Hrady PY - 2017 SP - 11 UR - https://m2.mtmt.hu/api/publication/30657144 ID - 30657144 AB - New industrial processes have led to the emission of numerous environmental pollutants, which decompose hardly or not at all decompose in nature. Understanding the effects of these pollutants are priorities of modern environmental protection. In this study, we examined the effects of 1,4-dioxane, a significant environmental pollutant, on biological membranes using molecular dynamics simulations. For a better understanding of the effects of the highlighted molecule we used model membrane systems that were built up, either from DPPC or IPPC phospholipid molecul es. Molecular dynamics simulations were performed for these systems in pollutant free and polluted (i.e. in presence of 100 1,4-dioxane molecules) environments in order to determine the influence of the lipid component or pollutant on the physical properties. The simulations were carried out in biologically relevant fluid-crystalline phase (T = 330 K, p = 1 atm, 50 water molecules/lipid) for ×125 ns for each system using the GROMACS 5.1.2. program package with a CHARMM36 force field. Where possible the calculated values were compared with literature data which were generally in good agreement. Overall it can be stated that the DPPC and IPPC model membranes have similar physical and structural parameters. The presence of 1,4-dioxane leads to systematic changes in both membrane systems, though generally the IPPC membranes retain their physical and structural properties more efficiently. In this work, the penetration mechanism of the dioxane molecule was also examined. LA - English DB - MTMT ER - TY - JOUR AU - Rasheed, N AU - Azzouz, D AU - Sung, CM AU - Dinic, F AU - Babi, J AU - Liu, K AU - Ryoo, SG AU - Hung, D AU - Galant, NJ AU - Csizmadia, Imre Gyula TI - Weighing the Beneficial and Detrimental Consequences of Reactive Oxygen Species and their Role in Diseases JF - JOURNAL OF UNDERGRADUATE LIFE SCIENCES J2 - J UNDERGRAD LIFE SCI VL - 11 PY - 2017 IS - 1 SP - 36 EP - 40 PG - 5 SN - 1911-8899 UR - https://m2.mtmt.hu/api/publication/27633236 ID - 27633236 LA - English DB - MTMT ER - TY - JOUR AU - Kiss, Róbert AU - Zhu, Max AU - Jójárt, Balázs AU - Czajlik, András AU - Solti, Katalin AU - Fórizs, Balázs AU - Nagy, Éva AU - Zsila, Ferenc AU - Beke-Somfai, Tamás AU - Tóth, Gergely TI - Structural features of human DJ-1 in distinct Cys106 oxidative states and their relevance to its loss of function in disease JF - BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS J2 - BBA-GEN SUBJECTS VL - 1861 PY - 2017 IS - 11 (Part A) SP - 2619 EP - 2629 PG - 11 SN - 0304-4165 DO - 10.1016/j.bbagen.2017.08.017 UR - https://m2.mtmt.hu/api/publication/3273784 ID - 3273784 LA - English DB - MTMT ER - TY - JOUR AU - AlAbbad, Mohammed AU - Giri, Binod AU - Szőri, Milán AU - Farooq, Aamir TI - On the high-temperature unimolecular decomposition of ethyl levulinate JF - PROCEEDINGS OF THE COMBUSTION INSTITUTE J2 - P COMBUST INST VL - 36 PY - 2017 IS - 1 SP - 187 EP - 193 PG - 7 SN - 1540-7489 DO - 10.1016/j.proci.2016.06.034 UR - https://m2.mtmt.hu/api/publication/3183159 ID - 3183159 N1 - : The pyrolysis of ethyl levulinate (EL) was studied behind reflected shock waves over the temperature range of 1015–1325 K and pressures of 750–1650 Torr. The reaction progress was followed by measuring ethylene mole fraction using CO2 gas laser absorption near 10.532 μm. The rate coefficients for the unimolecular dissociation of EL were extracted from the initial slope method and further ascertained by using a complete kinetic model. Our data exhibited no discernible pressure dependence under the current experimental conditions. To rationalize our results further, high-level quantum chemical and master equation calculations were employed to calculate the pressure- and temperature-dependence of the reaction. Our calculations revealed that unimolecular dissociation of EL involves simultaneous 1,5-hydrogen shift of the β-hydrogen to the carbonyl group, rupture of the O–C ester bond and formation of the π-bond (Cα–Cβ). Our results present evidences that the C2H4 elimination from EL occurs in a concerted manner. To our knowledge, this work represents the first experimental and theoretical study of the thermal unimolecular dissociation of ethyl levulinate. AB - Abstract LA - English DB - MTMT ER - TY - JOUR AU - Khaled, Fethi AU - Giri, Binod AU - Szőri, Milán AU - Viskolcz, Béla AU - Farooq, Aamir TI - An experimental and theoretical kinetic study of the reaction of OH radicals with tetrahydrofuran JF - PROCEEDINGS OF THE COMBUSTION INSTITUTE J2 - P COMBUST INST VL - 36 PY - 2017 IS - 1 SP - 143 EP - 150 PG - 8 SN - 1540-7489 DO - 10.1016/j.proci.2016.06.016 UR - https://m2.mtmt.hu/api/publication/3183156 ID - 3183156 N1 - : Tetrahydrofuran (C4H8O, THF) and its alkylated derivatives of the cyclic ether family are considered to be promising future biofuels. They appear as important intermediates during the low-temperature oxidation of conventional hydrocarbon fuels and of heavy biofuels such as long-chain fatty acid methyl esters. The reaction of tetrahydrofuran with OH radicals was investigated in a shock tube, over a temperature range of 800–1340 K and at pressures near 1.5 bar. Hydroxyl radicals were generated by the rapid thermal decomposition of tert-butyl hydroperoxide, and a UV laser absorption technique was used to monitor the mole fraction of OH radicals. High- level CCSD(T)/cc-pV(D,T)Z//MP2/aug-cc-pVDZ quantum chemical calculations were performed to explore the chemistry of the THF + OH reaction system. Our calculations reveal that the THF + OH (R1) reaction proceeds via either direct or indirect H- abstraction from various sites, leading to the formation of tetrahydrofuran-2-yl (THF-R2) or tetrahydrofuran-3-yl (THF- R3) radicals and water. Theoretical kinetic analysis revealed that both channels are important under conditions relevant to combustion. To our knowledge, this is the first direct experimental and theoretical kinetic study of the reaction of tetrahydrofuran with OH radicals at high temperatures. The following theoretical rate expressions (in units of cm3mol−1s−1) are recommended for combustion modeling in the temperature range 800–1350 K: : k 1 ( T ) = 4.11 × 10 4 ( T K ) 2.69 exp ( 1316.8 K T ) ( THF + OH → Products ) k 2 ( T ) = 6.93 × 10 11 ( T K ) 0.41 exp ( − 106.8 K T ) ( THF + OH → THF - R 2 + H 2 O ) k 3 ( T ) = 4.12 × 10 3 ( T K ) 3.02 exp ( 456.9 K T ) ( THF + OH → THF - R 3 + H 2 O ) AB - Abstract LA - English DB - MTMT ER - TY - JOUR AU - Hung, Darius AU - Rágyanszki, Anita AU - Galant, J. Natalie AU - Csizmadia, Imre Gyula TI - Combinatorial Chemistry and Molecular Networking as the consequence of the Separation of Conformation and Reaction Subspaces for Multivariable Potential Energy Functions JF - JOURNAL OF UNDERGRADUATE LIFE SCIENCES J2 - J UNDERGRAD LIFE SCI VL - 10 PY - 2016 IS - 1 SP - 18 EP - 22 PG - 5 SN - 1911-8899 UR - https://m2.mtmt.hu/api/publication/34070390 ID - 34070390 N1 - https://juls.ca/2016-edition/ LA - English DB - MTMT ER - TY - JOUR AU - Dinic, Filip AU - Rágyanszki, Anita AU - Galant, Natalie J. AU - Csizmadia, Imre Gyula TI - Investigation on the Ring Flipping of Vicinal Disulfide Rings Found within Nicotinic Acetylcholine Receptors Using Eight-Membered Ring Model Systems JF - JOURNAL OF UNDERGRADUATE LIFE SCIENCES J2 - J UNDERGRAD LIFE SCI VL - 10 PY - 2016 IS - 1 SP - 31 EP - 33 PG - 3 SN - 1911-8899 UR - https://m2.mtmt.hu/api/publication/30424531 ID - 30424531 N1 - A teljes füzet: https://juls.ca/2016-edition/ AB - Previous studies have demonstrated that the ring flips undergone by vicinal disulfide rings (VDR) play a significant role in the bonding function of nicotinic acetylcholine receptor's (nAChR), whereas due to the change in confirmations, the nAChR will also undergo a change in shape. These nAChR's are mainly found in axon terminals, and have a role in nicotine addiction and diseases such as Parkinson's and Alzheimer's. These receptors are potential drug targets, and understanding the change in properties as the ring flips between its conformers can lead to potential drugs which could minimize or prevent these illness from occurring. This ab initio study investigates the nature of various eight-membered rings and their associated ring flips, quantifying and analyzing its effects of thermodynamics and structure. It was determined that while this process is spontaneous the associated activation energy with this transition is high. In addition, the S-S linkage was found to impose a great deal of strain, leading to deformation of the ring. This study elucidates the process of various eight membered ring flips, allowing for a better understanding of its influence on nAChR's. LA - English DB - MTMT ER -