Sara Tkaczyk, MSc

Sara Tkaczyk received a Bachelor's and Master's degree in Chemistry from the University of Vienna. In her Master's program she focused on Computational Chemistry and conducted her Master thesis work in the lab of Prof. Stefan Boresch. Currently she is a PhD student in the Cheminformatics Research Group where she works on free energy calculations focusing on methods such as non-equilibrium switching and targeted free energy perturbation.

Room: 2E 354

Showing entries 1 - 4 out of 4
Tkaczyk S, Langer T, Wieder M, Rizzi A, Boresch S. Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23. Journal of Chemical Theory and Computation. 2025 Dec. Epub 2025 Dec. doi: 10.1021/acs.jctc.5c01774
Picha AK, Tkaczyk S, Langer T, Wieder M, Boresch S. Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials. Journal of Physical Chemistry Letters. 2025;16:12080-12086. doi: 10.1021/acs.jpclett.5c02980
Karwounopoulos J, Wu Z, Tkaczyk S, Wang S, Baskerville A, Ranasinghe K et al. Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. Journal of Physical Chemistry B. 2024 Jul 18;128(28):6693-6703. doi: 10.1021/acs.jpcb.4c01417
Tkaczyk S, Karwounopoulos J, Schöller A, Woodcock HL, Langer T, Boresch S et al. Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of Chemical Theory and Computation. 2024 Apr 9;20(7):2719-2728. doi: 10.1021/acs.jctc.3c01274
Showing entries 1 - 4 out of 4