Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations. - Robert Schulz; Attilio Vittorio Vargiu; Francesca Collu; Ulrich Kleinekathöfer; Paolo Ruggerone (PLoS Comput. Biol., 2010)

Computational Modeling of Ion Transport in Bulk and through a Nanopore Using the Drude Polarizable Force Field. - Jigneshkumar Dahyabhai Prajapati; Crystal Mele; Mehmet Alphan Aksoyoglu; Mathias Winterhalter; Ulrich Kleinekathöfer (J. Chem. Inf. Model., 2020)

Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials. - John W. Vant; Shae-Lynn J. Lahey; Kalyanashis Jana; Mrinal Shekhar; Daipayan Sarkar; Barbara H. Munk; Ulrich Kleinekathöfer; Sumit Mittal; Christopher N. Rowley; Abhishek Singharoy (J. Chem. Inf. Model., 2020)

Multi-Fidelity Machine Learning for Excited State Energies of Molecules. - Vivin Vinod; Sayan Maity; Peter Zaspel; Ulrich Kleinekathöfer (CoRR, 2023)

Conformational Dynamics of Loop L3 in OmpF: Implications toward Antibiotic Translocation and Voltage Gating. - Abhishek Acharya; Ishan Ghai; Claudio Piselli; Jigneshkumar Dahyabhai Prajapati; Roland Benz; Mathias Winterhalter; Ulrich Kleinekathöfer (J. Chem. Inf. Model., 2023)

Spectral Densities, Structured Noise and Ensemble Averaging within Open Quantum Dynamics. - Yannick Marcel Holtkamp; Emiliano Godinez-Ramirez; Ulrich Kleinekathöfer (CoRR, 2024)

Evaluation of uncertainty estimations for Gaussian process regression based machine learning interatomic potentials. - Matthias Holzenkamp; Dongyu Lyu; Ulrich Kleinekathöfer; Peter Zaspel (CoRR, 2024)