Dr. Julianna Oláh

Associate Professor

Head of the Computational Bioinorganic Chemistry Subgroup

Education

PhD in chemistry, Budapest University of Technology and Economics, 2006

Marie Curie Research Fellow, University of Bristol 2007-2009

Marie Curie Reserach Fellow, Materials Structure and Modeling Research Group, HAS.BME Hungarian Academy of Sciences 2009-2012

Research

Our group is devoted to the study of bioinorganic and bio-inspired inorganic chemistry. We use various computational chemistry methods (e.g. ab initio and DFT methods, molecular mechanics and molecular dynamics simulations, QM/MM calculations, homology modelling, statistical analysis of hydrogen bond networks, conceptual DFT based reactivity descriptors) in conjunction with physical chemical principles to investigate questions related to the reactivity and stability of biomolecular and inorganic systems. In our daily work we put strong emphasis on using experimental results in the design and interpretation of our in silico experiments, and we are keen on working together with experimental groups even if their question is not strongly related to our main research field. You can find more information on our research topics here.

Honors

• Bolyai Emléklap 2019
• Schay Géza Prize, 2002
• Prize for the Most creative M.Sc. thesis, 2002
• Veres Pálné Medallion, 1997

Publications

For full list see:

• S Xue, L Wang, AD Naik, J Oláh, K Robeyns, A Rotaru, Y Guo, Y Garcia Iron (ii) pillared-layer responsive frameworks via “kagomé dual”(kgd) supramolecular tessellations, Inorganic Chemistry Frontiers 2021, 8, 3532-3546
• Z. Benedek, M. Papp, J. Oláh, T. Szilvási Demonstrating the direct relationship between hydrogen evolution reaction and catalyst deactivation in synthetic Fe nitrogenases ACS Catalysis 2020 10 (21), 12555-12568
• Z. Benedek, M Papp, J Oláh, T Szilvási Exploring Hydrogen Evolution Accompanying Nitrogen Reduction on Biomimetic Nitrogenase Analogs: Can Fe–NxHyIntermediates Be Active Under Turnover 2019, Inorganic chemistry 58 (12), 7969-7977
• Lábas, D. K. Menyhárd, J. N. Harvey, J. Oláh First principles calculation of the reaction rates for ligand binding to myoglobin: the cases of NO and CO, Chemistry-A European Journal 2018 24 (20), 5350-5358
• A Lábas, B Krámos, J Oláh Combined Docking and Quantum Chemical Study on CYP-mediated Metabolism of Estrogens in Man Chemical Research in Toxicology 30 (2), 583–594

Teaching

• Chemical Calculations for Bioegineers, BSc, autumn and spring
• Chemical Calculations for Chemical egineers, BSc, autumn and spring
• Computational Chemistry MSc, spring (only responsible for it)
• Chemistry 1. Practice for environmental engineers, BSc, spring
• Bioinorganic Chemistry, BSc autumn
• Modelling of chemical and enzymatic reactions, PhD autumn and sping