Publications

If you cannot access a publication you are interested in, please send a message to olah.julianna@vbk.bme.hu

66. Hydration sphere structure of architectural molecules: polyethylene glycol and polyoxymethylene oligomers

Rozza, A.M. ; Bakó, I. ; Oláh, J. Journal of Molecular Liquids, 2022, 362, 119728.

DOI

65. A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase

Meelua, Wijitra ; Wanjai, Tanchanok ; Thinkumrob, Natechanok ; Olah, Julianna ; Cairns, James R. Ketudat ; Hannongbua, Supa ; Ryde, Ulf ; Jitonnom, Jitrayut Phys. Chem. Chem. Phys., 2023, 25, 8767-8778.

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64. Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

Meelua, W. ; Wanjai, T. ; Thinkumrob, N. ; Oláh, J. ; Mujika, J.I. ; Ketudat-Cairns, J.R. ; Hannongbua, S. ; Jitonnom, J. Journal of Biomolecular Structure and Dynamics, 2022, 40, 7439-7449.

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63. Theoretical insights into water network of B-DNA duplex with Watson-Crick and Hoogsteen base pairing geometries

Rozza, A.M. ; Bakó, I. ; Oláh, J. Journal of Molecular Liquids, 2022, 362, 119728.

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62. The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry

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Rozza, Ahmed M. ; Papp, Marcell ; McFarlane, Neil R. ; Harvey, Jeremy N. ; Olah, Julianna Chem. Eur. J. 2022, 28, e202200930.

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61. H2 and N2 Binding Affinities Are Coupled in Synthetic Fe Nitrogenases Limiting N2 Fixation

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Kfoury, J. ; Benedek, Z. ; Szilvási, T. ; Oláh, J. Organometallics 2022 41 (10), 1134-1146.

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60. Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach

Meelua, Wijitra ; Oláh, Julianna ; Jitonnom, Jitrayut J Comput Aided Mol Des 36, 279–289 (2022).

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59. The Structure-Derived Mechanism of Box H/ACA Pseudouridine Synthase Offers a Plausible Paradigm for Programmable RNA Editing

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Kiss, Dóra Judit ; Oláh, Julianna ; Tóth, Gergely ; Varga, Máté ; Stirling, András ; Menyhárd, Dóra K. ; Ferenczy, György G. ACS Catalysis 2022 12 (5), 2756-2769.

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58. A spin crossover (Fe4L6)-L-II cage based on pyridyl-hydrazone sites

Li, Weiyang ; Liu, Cuilian ; Kfoury, Joseph ; Oláh, Julianna ; Robeyns, Koen ; Singleton, Michael L. ; Demeshko, Serhiy ; Meyer, Franc ; Garcia, Yann Chem. Commun., 2022,58, 11653-11656.

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57. Átmenetifém-tartalmú biológiailag aktív rendszerek reaktivitása

Olah, Julianna

56. The Reactivity of Human and Equine Estrogen Quinones towards Purine Nucleosides

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Benedek, Zsolt ; Girnt, Peter ; Olah, Julianna Nucleosides. Symmetry 2021, 13, 1641.

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55. Iron( ii ) pillared-layer responsive frameworks via “kagomé dual” (kgd) supramolecular tessellations

Xue, Shufang ; Wang, Liang ; Naik, Anil D. ; Oláh, Julianna ; Robeyns, Koen ; Rotaru, Aurelian ; Guo, Yunnan ; Garcia, Yann Inorg. Chem. Front., 2021,8, 3532-3546.

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54. Online conferences – Towards a new (virtual) reality

Roos, Goedele ; Oláh, Julianna ; Ingle, Rebecca ; Kobayashi, Rika ; Feldt, Milica Computational and Theoretical Chemistry, 2020, 112975.

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53. Demonstrating the Direct Relationship between Hydrogen Evolution Reaction and Catalyst Deactivation in Synthetic Fe Nitrogenases

Benedek, Zsolt ; Papp, Marcell ; Oláh, Julianna ; Szilvási, Tibor ACS Catalysis 2020 10 (21), 12555-12568.

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52. Gas Sensing by Bacterial H-NOX Proteins: An MD Study

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Rozza, Ahmed M. ; Menyhárd, Dóra K. ; Oláh, Julianna Molecules 2020, 25, 2882.

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51. DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure, solvent, and metal on the dimerization process

Meelua, Wijitra ; Keawkla, Natchayatorn ; Oláh, Julianna ; Jitonnom, Jitrayut Journal of Organometallic Chemistry, 2020, 905, 121024.

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50. Exploring Hydrogen Evolution Accompanying Nitrogen Reduction on Biomimetic Nitrogenase Analogs: Can Fe-NxHy Intermediates Be Active Under Turnover Conditions?

Benedek, Z. ; Papp, M. ; Oláh, J. ; Szilvási, T. Inorg. Chem., 2019, 58, 7969-7977.

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49. Identifying the Rate-Limiting Elementary Steps of Nitrogen Fixation with Single-Site Fe Model Complexes

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Benedek, Z. ; Papp, M. ; Oláh, J. ; Szilvási, T. Inorg. Chem., 2018, 57, 8499-8508.

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48. Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism

Kiss, D.J. ; Oláh, J. ; Tóth, G. ; Menyhárd, D.K. ; Ferenczy, G.G. Theor. Chem. Acc., 2018, 137, 162.

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47. First Principles Calculation of the Reaction Rates for Ligand Binding to Myoglobin: The Cases of NO and CO

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Lábas, A ; Menyhárd, D.K. ; Harvey, J.N. ; Oláh, J. Chem. Eur. J., 2018, 24, 5350-5358.

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46. Spin Crossover Behavior in a Homologous Series of Iron(II) Complexes Based on Functionalized Bipyridyl Ligands

Xue, S.; Guo, Y.; Rotaru, A.; Müller-Bunz, H.; Morgan, G.G.; Trzop, E.; Collet, E.; Oláh, J.; Garcia, Y. Inorg. Chem., 2018, 57, 9880-9891.

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45. How can we detect hydrogen bond local cooperativity in liquid water: A simulation study

Bakó, I. ; Lábas, A. ; Hermansson, K. ; Oláh, J. J. Mol. Liq., 2017, 245, 140-146.

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44. Hydration sphere structure of proteins: A theoretical study

Lábas, A. ; Bakó, I. ; Oláh, J. J. Mol. Liq., 2017, 238, 462-469.

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43. Water-Formamide Mixtures: Topology of the Hydrogen-Bonded Network

Bakó, I. ; Oláh, J. ; Lábas, A. ; Bálint, S. ; Pusztai, L. ; Funel, M.C.B. J. Mol. Liq., 2017, 228, 25-31.

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42. Combined Docking and Quantum Chemical Study on CYP-mediated Metabolism of Estrogens in Man

Lábas, A. ; Krámos, B. ; Oláh, J. Chem. Res. Toxicol., 2017, 30, 583-594.

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41. Theoretical Assessment of Low-Valent Germanium Compounds as Transition Metal Ligands: Can They Be Better than Phosphines or NHCs?

Benedek, Z.; Szilvási, T. Organometallics, 2017, 36, 1591-1600.

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40. Theoretical Evidence for the Utilization of Low-Valent Main-Group Complexes as Rare-Synthon Equivalents

Benedek, Z.; Orbán, B.; Szilvási, T. Chem. Eur. J., 2017, 23, 17908-17914.

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39. Dual Role of the Active Site Residues of Thermus thermophilus 3-Isopropylmalate Dehydrogenase: Chemical Catalysis and Domain Closure

Gráczer, É. ; Szimler, T. ; Garamszegi, A. ; Konarev, P.V. ; Lábas, A. ; Oláh, J. ; Palló, A. ; Svergun, D.I. ; Merli, A. ; Závodszky, P.; Weiss, M.S.; Vas, M. Biochemistry, 2016, 55, 560-574.

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38. Synthesis, experimental and theoretical studies on the factors influencing the pKa values of new crown ethers containing a diarylphosphinic acid unit

Szabó, T. ; Dargó, G. ; Szentjóbi, H. ; Tóth, T. ; Krámos, B. ; Izrael, R. ; Oláh, J. ; Németh, T. ; Balogh, G.T. ; Huszthy, P. Tetrahedron, 2016, 72, 8593-8602.

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37. Glutamate 270 plays an essential role in K+-activation and domain closure of Thermus thermophilus isopropylmalate dehydrogenase

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Gráczer, É. ; Palló, A. ; Oláh, J. ; Szimler, T. ; Konarev, P.V. ; Svergun, D.I. ; Merli, A. ; Závodszky, P. ; Weiss, M.S. ; Vas, M. FEBS Letters, 2015, 589, 240-245.

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36. The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process

Krámos, B.; Oláh, J. Struct. Chem., 2015, 26, 279-300.

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35. Accurate modeling of cation–p interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex

Lábas, A.; Krámos, B.; Bakó, I.; Oláh, J. Struct. Chem., 2015, 26, 1411-1423.

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34. Molecular Mechanism for the Thermo-Sensitive Phenotype of CHO-MT58 Cell Line Harbouring a Mutant CTP:Phosphocholine Cytidylyltransferase

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Marton, L. ; Nagy, G.N. ; Ozohanics, O. ; Lábas, A. ; Krámos, B. ; Oláh, J. ; Vékey, K. ; Vértessy, B.G. PLOS One, 2015, 10, e0129632.

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33. How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin

Oláh, J. ; van Bergen, L. ; De Proft, F. ; Roos, G. J. Biomol. Struct. Dyn., 2015, 33, 584-596.

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32. Can low-valent silicon compounds be better transition metal ligands than phosphines and NHCs?

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Benedek, Z.; Szilvási, T. RSC Adv., 2015, 5, 5077-5086.

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31. Convergence of Atomic Charges with the Size of the Enzymatic Environment

Vanpoucke, D.E.P. ; Oláh, J. ; De Proft, F. ; Van Speybroeck, V. ; Roos, G. J. Chem. Inf. Model., 2015, 55, 564-571.

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30. Enolization as an Alternative Proton Delivery Pathway in Human Aromatase (P450 19A1)

Krámos, B.; Oláh, J. J. Phys. Chem. B, 2014, 118, 390-405.

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29. Structural and energetic basis of isopropylmalate dehydrogenase enzyme catalysis

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Palló, A. ; Oláh, J. ; Gráczer, É. ; Merli, A. ; Závodszky, P. ; Weiss, M.S. ; Vas, M. FEBS Journal, 2014, 281, 5063-5076.

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28. Molecular tailoring: a possible synthetic route to hexasilabenzene

Benedek, Z.; Szilvási, T.; Veszprémi, T. Dalton Trans., 2014, 43, 1184-1190.

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27. Hydrogen bond network topology in liquid water and methanol: a graph theory approach

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Bakó, I. ; Bencsura, Á. ; Hermannson, K. ; Bálint, S. ; Grósz, T. ; Chihaia, V. ; Oláh, J. Phys. Chem. Chem. Phys., 2013, 15, 15163-15171.

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26. Oxazol-2-ylidenes. A new class of stable carbenes?

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25. Evolutionary and mechanistic insights into substrate and product accommodation of CTP:phosphocholine cytidylyltransferase from Plasmodium falciparum

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Nagy, G.N. ; Marton, L. ; Krámos, B. ; Oláh, J. ; Révész, A. ; Vékey, K. ; Delsuc, F. ; Hunyadi-Gulyas, E. ; Medzihradszky, K.F. ; Lavigne, M.; Vial, H.; Cerdan, L.; Vértessy, B.G. FEBS Journal, 2013, 280, 3132-3148.

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24. Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

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Náray-Szabó, G. ; Oláh, J. ; Krámos, B. Biomolecules, 2013, 3, 662-702.

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23. Solution behavior of iron(III) and iron(II) porphyrins in DMSO and reaction with superoxide. Effect of neighboring positive charge on thermodynamics, kinetics and nature of iron-(su)peroxo product

Duerr, K. ; Troeppner, O. ; Oláh, J. ; Li, J. ; Zahl, A. ; Drewello, T. ; Jux, N. ; Harvey, J.N. ; Ivanovic-Burmazovic, I. Dalton Trans., 2012, 41, 546-557.

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22. Direct Hydride Shift Mechanism and Stereoselectivity of P450nor Confirmed by QM/MM Calculations

Krámos, B. ; Menyhárd, D.K. ; Oláh, J. J. Phys. Chem. B, 2012, 116, 872-885.

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21. Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

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Lonsdale, R. ; Oláh, J. ; Harvey, J.N. ; Mulholland, A.J. J. Am. Chem. Soc., 2011, 133, 15464-15474.

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20. Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

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Oláh, J. ; Mulholland, A.J. ; Harvey, J.N. Proc. Natl. Acad. Sci. USA, 2011, 108, 6050-6055.

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19. Studies on an iron(III)-peroxo porphyrin. Iron(III)-peroxo or iron(II)-superoxo?

Duerr, K.; Oláh, J.; Davydov, R.; Kleimann, M.; Li, J.; Lang, N.; Puchta, R.; Hübner, E.; Drewello, T.; Harvey, J.N.; Juxa, N.; Ivanovic-Burmazovic, I. Dalton Trans., 2010, 39, 2049-2056.

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18. Combining the chemistries of silylene and sulfur-nitrogen compounds - SiS2N2 and related systems

Oláh, J. ; Veszprémi, T. ; Woollins, J.D. ; Blockhuys, F. Dalton Trans., 2010, 39, 3256-3263.

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17. Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

Correa, J.V. ; Jaque, P. ; Oláh, J. ; Toro-Labbe, A. ; Geerlings, P. Chem. Phys. Lett., 2009, 470, 180-186.

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16. NO bonding to heme groups: DFT and correlated ab initio calculations

Oláh, J. ; Harvey, J.N. J. Phys. Chem. A, 2009, 113, 7338-7345.

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15. Mechanism of water addition to silatriafulvenes and silapentafulvenes

Oláh, J. ; Veszprémi, T. Organometallics, 2008, 27, 2723-2729.

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14. Synthesis of vinca alkaloids and related compounds. Part 110: A new synthetic method for the preparation of pandoline-type alkaloid-like molecules

Tóth, F. ; Oláh, J. ; Kalaus, G. ; Greiner, I. ; Szollosy, Á. ; Gömöry, Á. ; Hazai, L. ; Szántay, C. Tetrahedron, 2008, 64, 7949-7955.

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13. Silylenes: A unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory

Oláh, J. ; Veszprémi, T. ; De Proft, F. ; Geerlings, P. J. Phys. Chem. A, 2007, 111, 10815-10823.

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12. Relationship between electrophilicity and spin-philicity of divalent and monovalent species of group 14 and 15 elements

Oláh, J. ; De Proft, F. ; Veszprémi, T. ; Geerlings, P. J. Mol. Struct. (THEOCHEM), 2006, 771, 135-140.

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11. On the usefulness of bond orders and overlap populations to chalcogen-nitrogen systems

Oláh, J. ; Blockhuys, F. ; Veszprémi, T. ; Van Alsenoy, C. Eur. J. Inorg. Chem., 2006, 69-77.

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10. Drude-type conductivity of charged sphere colloidal crystals: Density and temperature dependence

Medebach, M. ; Jordan, R.C. ; Reiber, H. ; Schope, H.J. ; Biehl, R. ; Evers, M. ; Hessinger, D. ; Oláh, J. ; Palberg, T. ; Schönberger, E. ; Wette, P. J. Chem. Phys., 2005, 123, 104903.

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9. Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes

Oláh, J. ; Veszprémi, T. ; Nguyen, M.T. Chem. Phys. Lett., 2005, 401, 337-341.

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8. Hard-soft acid-base interactions of silylenes and germylenes

Oláh, J. ; De Proft, F. ; Veszprémi, T. ; Geerlings, P. J. Phys. Chem. A, 2005, 109, 1608-1615.

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7. Is there a satisfactory description of the molecular structure of Roesky's ketone?

Tersago, K. ; Oláh, J. ; Martin, J.M.L. ; Veszprémi, T. ; Van Alsenoy, C. ; Blockhuys, F. Chem. Phys. Lett., 2005, 413, 440-444.

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6. NaSCN: Striking differences between its gas-phase and crystal-phase structure: A theoretical study

Oláh, J. ; Van Alsenoy, C. ; Veszprémi, T.J. Phys. Chem. A, 2004, 108, 8400-8406.

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5. Spin-philicity and spin-donicity of substituted carbenes, silylenes, germylenes, and stannylenes

Oláh, J. ; De Proft, F. ; Veszprémi, T. ; Geerlings, P.J. Phys. Chem. A, 2004, 108, 490-499.

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4. Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)(2)N-O-N(CF3)(2)

Oláh, J. ; Veszprémi, T. J. Mol. Struct. (THEOCHEM), 2003, 620, 157-163.

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3. Relationship between stability and dimerization ability of silylenes

Oláh, J. ; Veszprémi, T. J. Organomet. Chem., 2003, 686, 112-117.

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2. Organizing atomic partial charges into a database

Csonka, G.I. ; Ruzsinszky, A. ; Oláh, J. ; Van Alsenoy, C. J. Mol. Struct. (THEOCHEM), 2002, 589-590, 1-5.

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1. Condensed Fukui functions derived from Stockholder charges: Assessment of their performance as local reactivity descriptors

Oláh, J. ; Van Alsenoy, C. ; Sannigrahi, A.B. J. Phys. Chem. A, 2002, 106, 3885-3890.

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