New Publication on J. Phys. Chem. Lett.
We are excited to announce our latest publication: Non-monotonous Concentration Dependent Solvation of ATP Could Help to Rationalize Its Anomalous Impact on Various Biophysical Processes in The Journal of Physical Chemistry Letters .
Using Terahertz spectroscopy and molecular dynamics simulations, we reveal how ATP’s solvation shell and aggregation dynamics change with concentration, which could provide insights into its complex biological roles.
Special thanks to our PhD students Laurie Stevens and Emma Rossi for their contributions to this work.
Read the full paper here.
April 25, 2025
RESOLV Seminar – Dr. Philip Loche
This week, we were excited to welcome Dr. Philip Loche from EPFL (École Polytechnique Fédérale de Lausanne), Switzerland, as our guest speaker in the RESOLV seminar series. Dr. Loche presented his work on „Data-driven Molecular Modelling from Bottom Up“, highlighting the development of a foundational machine learning model for chemistry and materials science.
What sets this model apart is its carefully curated training dataset. This strategic data selection enables the model to outperform others that are trained on much larger datasets, providing excellent accuracy and transferability across a wide range of systems without the need for retraining. Dr. Loche also discussed a fine-tuning strategy to achieve full quantum accuracy and the integration of long-range effects.
After the seminar, some of our group members had the opportunity to join Dr. Loche for dinner (Picture).
Many thanks to Dr. Loche for the visit!
09.04.2025
DPG Meeting in Regensburg 2025
We’re happy to share that eight members of our group presented their research at the DPG Spring Meeting 2025 in Regensburg!
Talks Presented (left to right in the group photo):
Qixuan Li – Stabilization of Sodium Dodecyl Sulfate Reverse Micelles in Acid Solutions and Toluene from Molecular Dynamics Simulations
Krishan Kanhaiya – Polarizable Model of Graphite and Its Applications to Nanotechnology
Laurie Stevens – Machine-Learning Potentials to Understand Pairing and Stacking at the Origin of Life
Elspeth Smith – The Impact of the Gold Interface on the Structure and Properties of Aqueous Sodium Citrate Solution
Jonas Lehnen – Investigating Endosomal Escape Mechanisms of PEI-DNA Polyplexes with Computer Simulations
David Noel Zimmer – Ionizable Cationic Lipids and Helper Lipids Synergistically Contribute to RNA Packing and Protection in Lipid-Based Nanomaterials
Anna Karolyna M. S. Gomes – Structural and Dynamical Properties of the Solvated Electron from Ab Initio Molecular Dynamics Simulations
Muhammad Saleh – Atomistic Simulation of Platinum-Water Interface: Deep Potential Molecular Dynamics (DP-MD)
Christmas Party 2024
To celebrate the end of a successful year, TP3 members hosted a festive Christmas. Highlights included a lively quiz with chocolate prizes, beautiful violin and piano performances, and a fun Christmas carol singalong.
Happy Holidays from all of us!