Identifying Free Energy Hot-Spots in Molecular Transformations

Dietschreit, Johannes C. B.; Peters, Laurens D. M.; Kussmann, Jörg und Ochsenfeld, Christian (2019): Identifying Free Energy Hot-Spots in Molecular Transformations. In: Journal of Physical Chemistry A, Vol. 123, No. 10: pp. 2163-2170

Abstract

The free energy is one of the central quantities in material and natural sciences. While being well-established, e.g., in drug design or catalyst optimization, computational methods lack a straightforward way to gain deeper insights into the calculated free energy, and thus the underlying chemical or physical processes. Here, we present a generally applicable, spectrum-based ansatz that tackles this shortcoming by identifying contributions from specific atoms or groups to the vibrational free energy. We illustrate this in studies of the bromodomain-inhibitor binding and the anomeric effect in glucose providing quantitative evidence in line with chemical intuition in both cases. For the latter example we also report an experimental infrared spectrum and find excellent agreement with our simulated spectra.

• Item Type: Journal article
• Faculties: Chemistry and Pharmacy > Department of Chemistry
• Subjects: 500 Science > 540 Chemistry
• ISSN: 1089-5639
• Language: English