Judit Katalin Szántó

	Judit Katalin Szántó, M.Sc., PhD student
	Room:	B5.022
	Phone:	+49 89 2180-72404
	E-Mail:	katalin.szantocup.uni-muenchen.de
	ORCID:	0000-0003-4767-0987

Research interests:

I work on interdisciplinary projects that combine computational and experimental chemistry to understand and design molecular systems.

In my main project, I apply hybrid DFT and molecular dynamics simulations in a QM/MM framework to study enzymatic ATP hydrolysis. Here, I compute molecular properties, including NMR chemical shifts, and investigate reaction energetics through minimum energy pathways and free energy profiles. I find it exciting to explore the active site of an enzyme for the first time, as it helps us reveal the roles of key amino acids in the catalysis. Next, these computational findings are validated against experimental cryo-EM, NMR, kinetic and mutational studies.

In a separate project, I contribute to the in silico design of novel azobenzene-based optical tools, which are promising candidates for pharmacological applications in cellular assays. Here, the design process is guided by ab initio MD simulations, computed UV–vis spectra, and the exploration of structure–property correlations.

Publications:

4	J. K. Szántó, A. Hulm, C. Ochsenfeld, "Molecular Mechanism of ATP Hydrolysis Catalyzed by p97: A QM/MM Study", J. Chem. Theory Comput., in press (2025).
3	K. Lützel, H. Laqua, M. B. Sathian, B. Nißl, J. K. Szántó, C.-A. Senser, G. Savasci, L. Allmendinger, B. Kicin, V. Ruf, D. Kammerer, T. Lohmüller, K. Karaghiosoff, A. M. Ali, U. Storch, M. Mederos y Schnitzler, C. Ochsenfeld, D. Konrad, "A Platform for the Development of Highly Red-Shifted Azobenzene-based Optical Tools", Angew. Chem. Int. Ed. 64, e202501779 (2025).
2	J. K. Szántó, J. Dietschreit, M. Shein, A. Schütz, C. Ochsenfeld, "A systematic QM/MM study for predicting ³¹P NMR chemical shifts of adenosine nucleotides in solution and stages of ATP hydrolysis in a protein environment", J. Chem. Theory Comput. 20, 2433–2444 (2024).
1	B. Barcza, A. B. Szirmai, K. J. Szántó, A. Tajti, P. G. Szalay, "Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles", J. Comput. Chem. 43, 1079–1093 (2022).