Andreas Hulm

	Andreas Hulm, M.Sc., PhD student
	Room:	B5.013
	Phone:	+49 89 2180-72402
	E-Mail:	andreas.hulmcup.uni-muenchen.de

Research interests:

In my research, I focus on the simulation of chemical transitions in large and complex molecular systems (enzymatic reactions, supramolecular catalysis, etc.). For this purpose, I use the entire toolbox of modern theoretical methods, ranging from pure quantum chemistry to molecular mechanics. Special focus lies on the application of enhanced sampling algorithms (adaptive biasing force method, metadynamics) for the calculation of equilibrium expectations and free energy profiles of such transitions.

Publications:

5	M. C. Pöverlein, A. Hulm, J. C. B. Dietschreit, J. Kussmann, C. Ochsenfeld, V. R. I. Kaila, "QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling", J. Chem. Theory Comput., 20, 5751-5762 (2024).
4	A. Stan-Bernhardt, L. Glinkina, A. Hulm, C. Ochsenfeld, "Exploring Chemical Space Using Ab Initio Hyperreactor Dynamics", ACS Cent. Sci., 10, 302–314 (2024).
3	A.Hulm, C. Ochsenfeld, "Improved Sampling of Adaptive Path Collective Variables by Stabilized Extended-System Dynamics", J. Chem. Theory Comput., 19, 9202–9210 (2023).
2	J. C. B. Dietschreit, D. Diestler, A. Hulm, C. Ochsenfeld, R. Gomez-Bombarelli, "From Free-Energy Profiles to Activation Free Energies", J. Chem. Phys., 157, 084113 (2022).
1	A. Hulm, J. C. B. Dietschreit, C. Ochsenfeld, "Statistically Optimal Analysis of the Extended-system Adaptive Biasing Force (eABF) Method", J. Chem. Phys., 157, 024110 (2022).