Free Energy Calculations

Free Energy Calculations

In my group, we explore the free energy profiles of processes and reactions under full solvent influence by using metadynamics. We have developed a new simulation protocol, called “HyAIMD” (Hybrid AIMD), which effectively blocks unwanted side-reactions in AIMD-based metadynamics. With this approach, we were able to cor­rectly predict the product ratio and selectivity of an enantiose­lective organocat­alytic aldol reaction in explicit solvent.

— Related Publications —

3 of my publications are related to free energy calculations:

43M. Weiß, M. Brehm:
"Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence"
Molecules 2020, 25 (24), 5861.     (DOI 10.3390/molecules25245861 ) ⭳Bib
Open Access
42J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger:
"Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water"
J. Phys. Chem. B 2020, 124 (39), 8601–8609.     (2 citations, DOI 10.1021/acs.jpcb.0c04863 ) ⭳Bib
32S. Pylaeva, M. Brehm, D. Sebastiani:
"Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects"
Sci. Rep. 2018, 8, 13626.     (12 citations, DOI 10.1038/s41598-018-31935-z ) ⭳Bib
Open Access