Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy

Beatriz Esch

Dr. Beatriz von der Esch
Room: B5.014
Phone: +49 89 2180-72403
E-Mail: beatriz.esch[at]
Link: GoogleScholar

Research interests:

I work in interdisciplinary teams on fascinating topics such as the emergence of life and epigenetic post-translational modifications. To address my research questions and the challenges they present, I develop novel creative modeling strategies, including the use of data science techniques. The aim of my work is to strengthen the bridges between computational studies and experiments and to shed light on chemical phenomena, especially reaction mechanisms.


6 A. Stan, B. von der Esch, C. Ochsenfeld,
"Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations",
J. Chem. Theory Comput., in press, (2022).
5 A. V. Dass, S. Wunnava, J. Langlais, B. von der Esch, M. Krusche, L. Ufer, N. Chrisam, R. C. A. Dubini, F. Gartner, S. Angerpointner, C. F. Dirscherl, P. Rovo, C. B. Mast, J. Sponer, C. Ochsenfeld, E. Frey, D. Braun,
"RNA Oligomerisation without Added Catalyst from 2′, 3′‑Cyclic Nucleotides by Drying at Air‑Water Interfaces",
ChemSystemsChem, in press, (2022).
4 J. C. B. Dietschreit, B. von der Esch, C. Ochsenfeld,
"Exponential Averaging Versus Umbrella Sampling for Computing the QM/MM Free Energy Barrier of the Initial Step of the Desuccinylation Reaction Catalyzed by Sirtuin 5",
Phys. Chem. Chem. Phys., 24, 7723–7731 (2022).
3 B. von der Esch, L. D. M. Peters, L. Sauerland, C. Ochsenfeld,
"Quantitative comparison of experimental and computed IR-Spectra",
J. Chem. Theory Comput., 17, 985–995 (2021).
2 B. von der Esch, J. C. B. Dietschreit, L. D. M. Peters, C. Ochsenfeld,
"Finding reactive configurations: A machine learning approach for estimating energy barriers applied to Sirtuin 5",
J. Chem. Theory Comput., 15, 6660-6667 (2019).
1 P. Jerabek, B. von der Esch, H. Schmidbaur, P. Schwerdtfeger,
"Influence of relativistic effects on bonding modes in M (II) dinuclear complexes (M = Au, Ag, and Cu)",
Inorg. Chem., 56, 14624-14631 (2017).