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:

The research projects I am involved in concentrate on the calculation of NMR chemical shifts. Chemical shifts are very sensitive to subtle structural changes and thus a very careful evaluation of the input geometries is required. Our computational studies aim to answer interesting, biologically relevant questions about enzymatic cycles and modified RNA fragments.

Publications:

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., in press (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).