J. Oláh

发表

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

F. De Proft, Goedele Roos, J. Oláh, 2015, Journal of biomolecular structure & dynamics.

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

G. Náray-Szabó, J. Oláh, B. Krámos, 2013, Biomolecules.

Direct hydride shift mechanism and stereoselectivity of P450nor confirmed by QM/MM calculations.

D. Menyhárd, J. Oláh, B. Krámos, 2012, The journal of physical chemistry. B.

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

K. Hermansson, I. Bakó, Á. Bencsura, 2017 .

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

J. Oláh, Jitrayut Jitonnom, Wijitra Meelua, 2022, Journal of Computer-Aided Molecular Design.

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

J. Oláh, B. Krámos, Anikó Lábas, 2017, Chemical research in toxicology.

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.

N. Jux, J. Harvey, O. Troeppner, 2012, Dalton transactions.

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

M. Kleimann, N. Jux, J. Harvey, 2010, Dalton transactions.

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

J. Oláh, Jitrayut Jitonnom, Wijitra Meelua, 2022, Journal of Computer-Aided Molecular Design.

Water-formamide mixtures: Topology of the hydrogen-bonded network

L. Pusztai, I. Bakó, J. Oláh, 2017 .

Efficacy of a leptin receptor antagonist peptide in a mouse model of triple-negative breast cancer.

I. Kovalszky, L. Otvos, J. Wade, 2011, European journal of cancer.

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

P. Geerlings, F. Proft, J. Oláh, 2006 .

Leptin‐based glycopeptide induces weight loss and simultaneously restores fertility in animal models

S. Lovas, I. Kovalszky, L. Otvos, 2010, Diabetes, obesity & metabolism.

Peptide‐based leptin receptor antagonists for cancer treatment and appetite regulation

S. Lovas, I. Kovalszky, R. Hoffmann, 2011, Biopolymers.

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

G. Balogh, T. Szabó, Gergő Dargó, 2016 .

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

H. Vial, K. Medzihradszky, F. Delsuc, 2013, The FEBS journal.

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

Z. Benedek, J. Oláh, T. Szilvási, 2022, Organometallics.

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

J. Oláh, Jitrayut Jitonnom, Wijitra Meelua, 2020 .

Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors

C. Alsenoy, A. B. Sannigrahi, J. Oláh, 2002 .

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

J. Harvey, J. Oláh, 2009, The journal of physical chemistry. A.

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

J. Oláh, B. Krámos, 2015, Structural Chemistry.

Thioacetamide-induced hepatic fibrosis in transforming growth factor beta-1 transgenic mice

S. Thorgeirsson, P. Nagy, J. Oláh, 2004, European journal of gastroenterology & hepatology.

The antiproliferative action of a melphalan hexapeptide with collagenase-cleavable site

J. Botyánszki, J. Oláh, A. Jeney, 1998, Cancer Chemotherapy and Pharmacology.

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

F. Blockhuys, J. Woollins, J. Oláh, 2010, Dalton transactions.

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

I. Bakó, J. Oláh, B. Krámos, 2015, Structural Chemistry.

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

E. Collet, Y. Garcia, H. Müller‐Bunz, 2018, Inorganic chemistry.

Modulation of membrane phenotype, matrix adhesion and microinvasiveness of metastatic tumour cells by HUdR

J. Tímár, K. Lapis, A. Ladányi, 1990, Cell biochemistry and function.

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

S. Hannongbua, J. Oláh, Natechanok Thinkumrob, 2021, Journal of biomolecular structure & dynamics.

Protection against anaphylactic shock by gadolinium chloride-induced Kupffer cell blockade

G. Lázár, E. Husztik, J. Kaszaki, 1995 .

Molecular prognostic markers in recurrent and in non-recurrent epithelial ovarian cancer.

G. Keszler, Z. Papp, J. Oláh, 2005, Anticancer research.

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

Oldamur Hollóczki, Z. Kelemen, J. Oláh, 2013 .

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

C. Szántay, Á. Gömöry, J. Oláh, 2008 .

Organizing atomic partial charges into a database

A. Ruzsinszky, G. Csonka, C. Alsenoy, 2002 .

Characterisation of bioenergetic pathways and related regulators by multiple assays in human tumour cells

I. Kovalszky, K. Vékey, J. Kralovánszky, 2016, Cancer Cell International.

Is there a satisfactory description of the molecular structure of Roesky’s ketone?

Jan M. L. Martin, C. Alsenoy, F. Blockhuys, 2005 .

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

M. Nguyen, J. Oláh, T. Veszprémi, 2005 .

Role of the Basement Membrane in Tumor Cell Dormancy and Cytotoxic Resistance

G. Laurie, J. Bocsi, J. Oláh, 2001, Oncology.

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

Z. Benedek, J. Oláh, T. Szilvási, 2020 .

Relationship between stability and dimerization ability of silylenes

J. Oláh, T. Veszprémi, 2003 .

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

T. Palberg, H. Schöpe, R. Biehl, 2005, The Journal of chemical physics.

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

D. Svergun, M. Weiss, P. Konarev, 2016, Biochemistry.

Structural and energetic basis of isopropylmalate dehydrogenase enzyme catalysis

M. Weiss, P. Závodszky, M. Vas, 2014, The FEBS journal.

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

B. Vértessy, G. Nagy, K. Vékey, 2015, PloS one.

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

G. Tóth, M. Varga, G. Ferenczy, 2022, ACS Catalysis.

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

G. Tóth, G. Ferenczy, D. Menyhárd, 2018, Theoretical Chemistry Accounts.

Determination of energy metabolites in cancer cells by porous graphitic carbon liquid chromatography electrospray ionization mass spectrometry for the assessment of energy metabolism.

K. Vékey, Olivér Ozohanics, V. Mihucz, 2014, Analytica chimica acta.

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

D. Menyhárd, J. Oláh, A. M. Rozza, 2020, Molecules.

Development of second generation peptides modulating cellular adiponectin receptor responses

S. Lovas, I. Kovalszky, R. Hoffmann, 2014, Front. Chem..

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

Tamás Grósz, Julianna Oláh, I. Bakó, 2013, Physical chemistry chemical physics : PCCP.

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

Adrian J Mulholland, Julianna Oláh, A. Mulholland, 2011, Proceedings of the National Academy of Sciences.

Effect of Kupffer cell phagocytosis blockade induced by gadolinium chloride and carrageenan on endotoxin sensitivity, tissue localization of endotoxin and TNF production

G. Lázár, E. Husztik, E. Duda, 1995 .

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

K. Robeyns, Y. Garcia, Shufang Xue, 2021, Inorganic Chemistry Frontiers.

Online conferences – Towards a new (virtual) reality

G. Roos, J. Oláh, R. Ingle, 2020, Computational and Theoretical Chemistry.

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

Jeremy N. Harvey, Adrian J. Mulholland, Julianna Oláh, 2011, Journal of the American Chemical Society.

Inhibition of anaphylactic shock by gadolinium chloride-induced Kupffer cell blockade

G. Lázár, E. Husztik, J. Kaszaki, 1994, Agents and Actions.

Optimization of adiponectin‐derived peptides for inhibition of cancer cell growth and signaling

S. Lovas, I. Kovalszky, R. Hoffmann, 2015, Biopolymers.

Modification of pathobiological events by potential hepatopharmacological agents

I. Kovalszky, B. Szende, K. Lapis, 2007, InflammoPharmacology.

Enolization as an alternative proton delivery pathway in human aromatase (P450 19A1).

J. Oláh, B. Krámos, 2014, The journal of physical chemistry. B.

Hydration sphere structure of proteins: A theoretical study

I. Bakó, J. Oláh, Anikó Lábas, 2017 .

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

J. Harvey, D. Menyhárd, J. Oláh, 2018, Chemistry.

Exploring Hydrogen Evolution Accompanying Nitrogen Reduction on Biomimetic Nitrogenase Analogs: Can Fe-N xH yIntermediates Be Active Under Turnover Conditions?

Z. Benedek, J. Oláh, T. Szilvási, 2019, Inorganic chemistry.

A spin crossover FeII4L6 cage based on pyridyl-hydrazone sites.

Michael L. Singleton, K. Robeyns, Y. Garcia, 2022, Chemical communications.

Online speech assessment of the psychotic spectrum: Exploring the relationship between overlapping acoustic markers of schizotypy, depression and anxiety

T. Spencer, K. Diederen, M. Kempton, 2023, Schizophrenia Research.

Convergence of Atomic Charges with the Size of the Enzymatic Environment

Veronique Van Speybroeck, Goedele Roos, Danny E. P. Vanpoucke, 2015, J. Chem. Inf. Model..

The Reactivity of Human and Equine Estrogen Quinones towards Purine Nucleosides

Z. Benedek, J. Oláh, Peter Girnt, 2021, Symmetry.

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

J. Oláh, T. Veszprémi, 2003 .

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

Z. Benedek, J. Oláh, T. Szilvási, 2018, Inorganic chemistry.

Differential inhibition of single and cluster type tumor cell migration.

I. Kenessey, J. Oláh, S. Paku, 2009, Anticancer research.

[Study of drugs against neoplastic metastasis].

I. Kenessey, J. Oláh, A. Jeney, 2006, Magyar onkologia.

27 Supramolecular organization-dependent responses to stimuli

J. Ovádi, F. Orosz, K. Liliom, 2000 .

Relationships between the chromatographic retention data and the effects of nucleoside derivatives in highly metastatic 3LL cells.

K. Valko, T. Cserháti, J. Oláh, 1992, Journal of pharmaceutical and biomedical analysis.