| Time: | July 20, 2026 |
|---|---|
| Lecturer: | Laurie Stevens |
| Meeting mode: | in presence |
| Venue: | ICP Seminarraum 1.079 Allmandring 3 |
| Download as iCal: |
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Laurie Stevens
Theoretical Physics of Electrified Liquid-Solid Interfaces
Ruhr Universität Bochum
"Bridging Accuracy and Sampling: Insights into dAMP Solvation from ML-potentials"
Abstract:
Although nucleotides are essential biomolecular building blocks, key aspects of their structure and interactions, in particular the steps enabling their assembly and polymerization, remain unclear. Here, we investigate the conformational behavior of deoxyadenosine monophosphate (dAMP) in solution using a combined computational-experimental approach. We developed a highly accurate machine-learning potential via active learning that thoroughly samples the free-energy landscape, capturing critical conformational degrees of freedom with near-chemical accuracy. This potential enables
nanosecond-scale simulations of water and nucleotides at a level previously inaccessible with hybrid DFT methods. We find that, in solution, dAMP accesses both anti and syn glycosidic conformations, as well as both the gauche+ and trans phosphate conformations. We identify the anti/gauche+ and anti/trans conformers as the most stable ones, and we show that they underlie the intensity variations observed in mid-IR experimental spectra.
Anyone who is interested is cordially invited!
Prof. Dr. C. Holm
Dr. Rudolf Weeber
Dr. Wenlan Liu