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:

2	J. K. Szántó, J. Dietschreit, M. Shein, A. Schuetz, 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., 1-15 (2022).